(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 667156
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)c1c(nccc1)OCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnc1OCC
• InChI: InChI=1S/C20H29N3O3/c1-3-5-12-23-17-10-13-22(14-15(17)8-9-18(23)24)20(25)16-7-6-11-21-19(16)26-4-2/h6-7,11,15,17H,3-5,8-10,12-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: AWGSGVBSQMMRHY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(2-ethoxypyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6962646
• LogD (pH = 7.4): 1.6963236
• Log P: 1.6963243
• 摩尔折射率: 100.5342 cm^3
• 极化性: 38.493492 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6