N-[(2R,3R)-1'-(1-methylcyclopropanecarbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 514494
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)C1(CC1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C27H33N3O3/c1-3-22(31)29-23-20-8-4-5-9-21(20)27(24(23)33-18-19-7-6-14-28-17-19)12-15-30(16-13-27)25(32)26(2)10-11-26/h4-9,14,17,23-24H,3,10-13,15-16,18H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: CDYQEVSYSPYAFK-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1-methylcyclopropanecarbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(1-methylcyclopropanecarbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(1-methylcyclopropyl)carbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7262785
• LogD (pH = 7.4): 2.785601
• Log P: 2.7864268
• Molar Refractivity: 126.3173 cm^3
• Polarizability: 49.399357 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: 1.55
• LOG S: -4.74
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5