N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 459156
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C30H35N3O3/c1-2-26(34)32-27-23-7-3-4-8-25(23)30(28(27)36-19-21-6-5-13-31-18-21)11-14-33(15-12-30)29(35)24-17-20-9-10-22(24)16-20/h3-10,13,18,20,22,24,27-28H,2,11-12,14-17,19H2,1H3,(H,32,34)/t20-,22+,24+,27-,28+/m1/s1
• InChIKey: MPRJBLOOUZUPGT-GHTLBNGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8077908
• LogD (pH = 7.4): 2.8671143
• Log P: 2.8679404
• Molar Refractivity: 139.4299 cm^3
• Polarizability: 53.95448 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -5.69
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5