N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide

• ChemBase ID: 785034
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1ncccc1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O/c25-21(12-11-17-6-4-5-13-22-17)23-20-15-24(14-19(20)16-9-10-16)18-7-2-1-3-8-18/h4-6,13,16,18-20H,1-3,7-12,14-15H2,(H,23,25)/t19-,20+/m1/s1
• InChIKey: CCQWUEKAMPPRSW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(pyridin-2-yl)propanamide
• Synonyms: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -2.7
• Polar Surface Area: 45.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.691915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.862448
• LogD (pH = 7.4): 0.10826428
• Log P: 2.6418421
• Molar Refractivity: 99.4685 cm^3
• Polarizability: 39.447792 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6