(4aS,8aR)-6-(1H-indole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 508524
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[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)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-21-9-11-24-18-7-10-23(13-16(18)3-5-19(24)25)20(26)15-2-4-17-14(12-15)6-8-22-17/h2,4,6,8,12,16,18,21-22H,3,5,7,9-11,13H2,1H3/t16-,18+/m0/s1
• InChIKey: OXSYDCDLSFZHDH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-indole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-indole-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-indol-5-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.916823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6498551
• LogD (pH = 7.4): -1.598517
• Log P: 0.53086215
• 摩尔折射率: 101.1031 cm^3
• 极化性: 39.898163 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4