2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R,2S)-2-phenylcyclohexyl]acetamide

• ChemBase编号: 352303
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H36N2O4/c1-21-11-6-8-15-24(21)29(20-27(33)31(28(29)34)17-10-18-35-2)19-26(32)30-25-16-9-7-14-23(25)22-12-4-3-5-13-22/h3-6,8,11-13,15,23,25H,7,9-10,14,16-20H2,1-2H3,(H,30,32)/t23-,25+,29?/m0/s1
• InChIKey: UUYMFAHFTYBFRL-TZCPYUQGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R,2S)-2-phenylcyclohexyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R,2S)-2-phenylcyclohexyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(1R*,2S*)-2-phenylcyclohexyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.79

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.605262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8285222
• LogD (pH = 7.4): 3.8285224
• Log P: 3.8285224
• 摩尔折射率: 135.8648 cm^3
• 极化性: 52.872623 Å^3
• 极化表面积: 75.71 Å^2