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

• ChemBase编号: 359873
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(scc1CN(C(=O)[C@H]1N(C[C@H](C1)N)C)C)c1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4OS/c1-20-9-13(18)8-15(20)17(22)21(2)10-14-11-23-16(19-14)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10,18H2,1-2H3/t13-,15-/m0/s1
• InChIKey: DBTNKTNXCNMBDI-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9771821
• LogD (pH = 7.4): -0.7823841
• Log P: 1.1612446
• 摩尔折射率: 102.3504 cm^3
• 极化性: 36.6398 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.72
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4