(1S,3R)-N-(oxan-4-yl)-3-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase ID: 599174
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: n1(c(=O)cccc1)CCC(=O)N[C@H]1C[C@@H](C(=O)NC2CCOCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCOCC1)CCn1ccccc1=O
• InChI: InChI=1S/C19H27N3O4/c23-17(6-10-22-9-2-1-3-18(22)24)20-16-5-4-14(13-16)19(25)21-15-7-11-26-12-8-15/h1-3,9,14-16H,4-8,10-13H2,(H,20,23)(H,21,25)/t14-,16+/m0/s1
• InChIKey: YAQCGVWMGQESPD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-(oxan-4-yl)-3-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-(oxan-4-yl)-3-[3-(2-oxopyridin-1-yl)propanamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-{[3-(2-oxo-1(2H)-pyridinyl)propanoyl]amino}-N-(tetrahydro-2H-pyran-4-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67236716
• LogD (pH = 7.4): -0.6723666
• Log P: -0.6723666
• Molar Refractivity: 98.2924 cm^3
• Polarizability: 37.417732 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.57
• LOG S: -1.8
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6