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

• ChemBase编号: 599174
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67236716
• LogD (pH = 7.4): -0.6723666
• Log P: -0.6723666
• 摩尔折射率: 98.2924 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.8
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6