(4aS,8aR)-6-(1,4-dimethyl-1H-indole-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 362962
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-5-4-6-19-17(15)13-20(24(19)3)22(28)25-11-9-18-16(14-25)7-8-21(27)26(18)12-10-23-2/h4-6,13,16,18,23H,7-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WDVFASWQGAKGDL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,4-dimethyl-1H-indole-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,4-dimethylindole-2-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-1-[2-(methylamino)ethyl]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): -1.9927565
• LogD (pH = 7.4): -0.94141835
• Log P: 1.1879607
• 摩尔折射率: 110.9185 cm^3
• 极化性: 43.431633 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.51
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4