3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 525296
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CCCC1c1nccs1)c1ccccc1C
• InChI: InChI=1S/C26H26N4O3S/c1-18-5-2-3-6-20(18)26(15-22(31)29-13-4-7-21(29)24-28-12-14-34-24)16-23(32)30(25(26)33)17-19-8-10-27-11-9-19/h2-3,5-6,8-12,14,21H,4,7,13,15-17H2,1H3
• InChIKey: HGYUAIYHRSBHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2125385
• LogD (pH = 7.4): 2.3205347
• Log P: 2.3221536
• 摩尔折射率: 128.1618 cm^3
• 极化性: 49.463028 Å^3
• 极化表面积: 83.47 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: 1.58
• LOG S: -4.45
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6