(2S,4S)-4-[(dimethylcarbamoyl)amino]-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 578783
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)N(C)C)C1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(CCc1scnc1C)C)NC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-11-14(24-10-17-11)6-7-20(4)15(22)13-8-12(9-21(13)5)18-16(23)19(2)3/h10,12-13H,6-9H2,1-5H3,(H,18,23)/t12-,13-/m0/s1
• InChIKey: DRYCHEXLOIBDIG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(dimethylcarbamoyl)amino]-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(dimethylcarbamoyl)amino]-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-{[(dimethylamino)carbonyl]amino}-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.782919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7912806
• LogD (pH = 7.4): -0.55987215
• Log P: -0.45987347
• 摩尔折射率: 94.9259 cm^3
• 极化性: 36.362545 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.9
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5