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

• ChemBase编号: 347116
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)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)n(C)cc2
• InChI: InChI=1S/C21H28N4O2/c1-22-9-12-25-18-8-11-24(14-17(18)5-6-20(25)26)21(27)16-4-3-15-7-10-23(2)19(15)13-16/h3-4,7,10,13,17-18,22H,5-6,8-9,11-12,14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JECCHDIUTULJCI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methyl-1H-indole-6-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-methylindole-6-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(1-methyl-1H-indol-6-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): -2.426179
• LogD (pH = 7.4): -1.3748409
• Log P: 0.7545382
• 摩尔折射率: 105.9998 cm^3
• 极化性: 41.662292 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: 0.51
• LOG S: -2.32
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4