(2S,4R)-4-amino-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 777264
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: n1c(c(sc1CCC)CNC(=O)[C@H]1NC[C@@H](C1)N)C
• Canonical SMILES: Cc1nc(sc1CNC(=O)[C@@H]1C[C@H](CN1)N)CCC
• InChI: InChI=1S/C13H22N4OS/c1-3-4-12-17-8(2)11(19-12)7-16-13(18)10-5-9(14)6-15-10/h9-10,15H,3-7,14H2,1-2H3,(H,16,18)/t9-,10+/m1/s1
• InChIKey: SUMMMRWDECGXAA-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.049456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4421916
• LogD (pH = 7.4): -2.3106992
• Log P: -0.019742638
• 摩尔折射率: 75.6238 cm^3
• 极化性: 29.900436 Å^3
• 极化表面积: 80.04 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: 3
• Log P: 0.0
• LOG S: -2.57
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5