(4aS,8aR)-6-(1H-indole-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 864492
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c[nH]c2c1cccc2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-21-9-11-24-18-8-10-23(13-14(18)6-7-19(24)25)20(26)16-12-22-17-5-3-2-4-15(16)17/h2-5,12,14,18,21-22H,6-11,13H2,1H3/t14-,18+/m0/s1
• InChIKey: WDEXLTZOXQSRRN-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.649855
• LogD (pH = 7.4): -1.5985174
• Log P: 0.53086215
• 摩尔折射率: 101.1031 cm^3
• 极化性: 39.905514 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