(4aS,8aR)-1-(2-aminoethyl)-6-(1-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 444177
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-16-5-3-2-4-14(16)12-18(22)20(26)23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-21/h2-5,12,15,17H,6-11,13,21H2,1H3/t15-,17+/m0/s1
• InChIKey: YOYRHKSUUZLFDK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(1-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylindole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-methyl-1H-indol-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.698238
• LogD (pH = 7.4): -1.498304
• Log P: 0.24195892
• 摩尔折射率: 101.1027 cm^3
• 极化性: 39.82405 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.02
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 3