(4aS,8aR)-1-(2-aminoethyl)-6-(3-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 323955
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c2c(c1C)cccc2)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)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-13-15-4-2-3-5-16(15)22-19(13)20(26)23-10-8-17-14(12-23)6-7-18(25)24(17)11-9-21/h2-5,14,17,22H,6-12,21H2,1H3/t14-,17+/m0/s1
• InChIKey: NYRIAMYTQONTKF-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4084928
• LogD (pH = 7.4): -1.2085589
• Log P: 0.53170425
• 摩尔折射率: 101.2472 cm^3
• 极化性: 39.82774 Å^3
• 极化表面积: 82.43 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: 2
• Log P: -0.03
• LOG S: -3.07
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 3