methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate

• ChemBase编号: 372103
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)c4ccc(C(=O)OC)cc4)CCC3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N3O4/c1-33-26(32)18-10-8-17(9-11-18)24(30)29-13-4-6-20-16-28(14-12-23(20)29)25(31)22-15-19-5-2-3-7-21(19)27-22/h2-3,5,7-11,15,20,23,27H,4,6,12-14,16H2,1H3/t20-,23+/m1/s1
• InChIKey: NWGWYMRGVFSOIA-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-octahydro-1,6-naphthyridine-1-carbonyl]benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-6-(1H-indol-2-ylcarbonyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.329648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8517122
• LogD (pH = 7.4): 2.8517082
• Log P: 2.8517125
• 摩尔折射率: 125.5977 cm^3
• 极化性: 48.48876 Å^3
• 极化表面积: 82.71 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.52
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3