(4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 440062
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3cnnc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1)CCn1cnnc1
• InChI: InChI=1S/C20H26N6O2/c27-19(8-10-24-14-22-23-15-24)25-11-7-18-16(13-25)4-5-20(28)26(18)12-6-17-3-1-2-9-21-17/h1-3,9,14-16,18H,4-8,10-13H2/t16-,18+/m0/s1
• InChIKey: OUMMHHHNVACWAU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-[3-(1,2,4-triazol-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-[3-(4H-1,2,4-triazol-4-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2202919
• LogD (pH = 7.4): -1.1766316
• Log P: -1.1760436
• 摩尔折射率: 105.5206 cm^3
• 极化性: 39.888042 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.78
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6