N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 356980
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)C1=CCCC1)cccc2
• InChI: InChI=1S/C25H34N2O4/c1-3-21(28)26-22-19-10-6-7-11-20(19)25(23(22)31-17-16-30-2)12-14-27(15-13-25)24(29)18-8-4-5-9-18/h6-8,10-11,22-23H,3-5,9,12-17H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: DYWGBGAGRQAIJQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(1-cyclopenten-1-ylcarbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3211155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4161596
• LogD (pH = 7.4): 2.4161608
• Log P: 2.4161613
• Molar Refractivity: 120.482 cm^3
• Polarizability: 46.687664 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -5.12
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5