(2S,4S)-4-amino-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 427491
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(nc(s1)C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C14H22N4O2S/c1-7(2)16-13(19)11-5-10(15)6-18(11)14(20)12-8(3)17-9(4)21-12/h7,10-11H,5-6,15H2,1-4H3,(H,16,19)/t10-,11-/m0/s1
• InChIKey: OPQYTAVWSZIMOW-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.920815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5915458
• LogD (pH = 7.4): -2.3893857
• Log P: -0.6518206
• 摩尔折射率: 81.1871 cm^3
• 极化性: 31.277454 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.48
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3