(2S,4R)-N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 671242
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)CCC(N(C(=O)[C@H]2NC[C@H](NC(=O)c3ccc(cc3)C)C2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C19H27N3O4S/c1-13-3-5-14(6-4-13)18(23)21-15-11-17(20-12-15)19(24)22(2)16-7-9-27(25,26)10-8-16/h3-6,15-17,20H,7-12H2,1-2H3,(H,21,23)/t15-,17+/m1/s1
• InChIKey: VAXREWROHJCZSV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.0633535
• Log P: -0.68482554
• 摩尔折射率: 103.6408 cm^3
• 极化性: 40.675663 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.313005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6378565

Provided by Chembridge

• Log P: -1.05
• LOG S: -2.48
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2