1-[2-(dimethylamino)ethyl]-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 402817
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(C2)c2ccc(cc2)F)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H32FN3O4/c1-29(2)13-14-31-25(33)17-27(26(31)34,21-5-4-6-23(15-21)35-3)16-24(32)30-12-11-20(18-30)19-7-9-22(28)10-8-19/h4-10,15,20H,11-14,16-18H2,1-3H3
• InChIKey: WLVSQZKKFWHGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75937927
• LogD (pH = 7.4): 0.9874768
• Log P: 2.135995
• 摩尔折射率: 131.0369 cm^3
• 极化性: 50.454628 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6