3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 334419
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CC[C@@]([C@@H]3[C@@H]2CCCC3)(O)c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C29H34N2O5/c1-30-25(32)18-28(27(30)34,22-13-7-9-15-24(22)36-2)19-26(33)31-17-16-29(35,20-10-4-3-5-11-20)21-12-6-8-14-23(21)31/h3-5,7,9-11,13,15,21,23,35H,6,8,12,14,16-19H2,1-2H3/t21-,23-,28?,29+/m0/s1
• InChIKey: AGAJBWMNFIIPLI-XMXLYGBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 13.789221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4356387
• LogD (pH = 7.4): 2.4356391
• Log P: 2.4356394
• 摩尔折射率: 135.0783 cm^3
• 极化性: 52.827965 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.0
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4