1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 314201
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2nccs2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC2c2nccs2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H29N3O4S/c1-32-20-11-5-4-9-18(20)25(16-22(30)28(24(25)31)17-7-2-3-8-17)15-21(29)27-13-6-10-19(27)23-26-12-14-33-23/h4-5,9,11-12,14,17,19H,2-3,6-8,10,13,15-16H2,1H3
• InChIKey: WLRSFUBRHGHVRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4987972
• LogD (pH = 7.4): 2.49896
• Log P: 2.4989622
• 摩尔折射率: 123.5413 cm^3
• 极化性: 48.18453 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.67
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5