(4aR,8aS)-6-benzyl-1-[4-(2,5-dimethoxybenzoyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 672991
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)[C@@H]2[C@@H](CN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1)OC
• InChI: InChI=1S/C31H34N2O4/c1-36-26-14-15-29(37-2)27(19-26)30(34)23-10-12-24(13-11-23)31(35)33-17-6-9-25-21-32(18-16-28(25)33)20-22-7-4-3-5-8-22/h3-5,7-8,10-15,19,25,28H,6,9,16-18,20-21H2,1-2H3/t25-,28+/m1/s1
• InChIKey: VOYUYEHLVUESMV-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-benzyl-1-[4-(2,5-dimethoxybenzoyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-benzyl-1-[4-(2,5-dimethoxybenzoyl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4-{[(4aR*,8aS*)-6-benzyloctahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}phenyl)(2,5-dimethoxyphenyl)methanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3888339
• LogD (pH = 7.4): 2.9552417
• Log P: 4.6168876
• 摩尔折射率: 145.7812 cm^3
• 极化性: 56.08359 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5