2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylacetamide

• ChemBase编号: 372751
• 分子式: C23H30N2O7S
• 平均质量: 478.5585
• 单一同位素质量: 478.17737231
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C23H30N2O7S/c1-24(18-13-33(30,31)14-19(18)26)20(27)11-23(15-6-5-9-17(10-15)32-2)12-21(28)25(22(23)29)16-7-3-4-8-16/h5-6,9-10,16,18-19,26H,3-4,7-8,11-14H2,1-2H3/t18-,19-,23?/m1/s1
• InChIKey: ALVUZWAGTNSRPB-SCCQQYQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.695768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48543513
• LogD (pH = 7.4): -0.48543522
• Log P: -0.48543498
• 摩尔折射率: 118.3415 cm^3
• 极化性: 47.526703 Å^3
• 极化表面积: 121.29 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 121.29 Å^2
• 可自由旋转的化学键: 5