3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase编号: 361444
• 分子式: C26H35ClN2O4
• 平均质量: 475.0201
• 单一同位素质量: 474.22853529
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2(CC1CC(C2)(C)C)C)c1ccccc1Cl
• InChI: InChI=1S/C26H35ClN2O4/c1-24(2)12-18-13-25(3,16-24)17-29(18)22(31)15-26(19-8-5-6-9-20(19)27)14-21(30)28(23(26)32)10-7-11-33-4/h5-6,8-9,18H,7,10-17H2,1-4H3
• InChIKey: VYNLVJBADSLURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0559824
• LogD (pH = 7.4): 3.0559833
• Log P: 3.0559833
• 摩尔折射率: 127.5193 cm^3
• 极化性: 50.04644 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6