(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 540739
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(N4C(=O)CCC4)cc3)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C(=O)c2ccc(cc2)N2CCCC2=O)ccc1OC
• InChI: InChI=1S/C29H35N3O5/c1-36-25-11-5-20(18-26(25)37-2)13-17-32-24-14-16-30(19-22(24)8-12-28(32)34)29(35)21-6-9-23(10-7-21)31-15-3-4-27(31)33/h5-7,9-11,18,22,24H,3-4,8,12-17,19H2,1-2H3/t22-,24+/m1/s1
• InChIKey: NWUROVIXQWZKAC-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[4-(2-oxo-1-pyrrolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8230743
• LogD (pH = 7.4): 1.8230747
• Log P: 1.8230747
• 摩尔折射率: 140.4604 cm^3
• 极化性: 53.80622 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5