3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 533680
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(N2CCSCC2)CC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O3S/c32-24(30-12-8-23(9-13-30)29-14-16-35-17-15-29)18-27(22-4-2-1-3-5-22)19-25(33)31(26(27)34)20-21-6-10-28-11-7-21/h1-7,10-11,23H,8-9,12-20H2
• InChIKey: YYYHTCDVNNKPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-3-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9480628
• LogD (pH = 7.4): -0.11128892
• Log P: 1.122511
• 摩尔折射率: 137.4975 cm^3
• 极化性: 53.378017 Å^3

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.69