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

• ChemBase编号: 639204
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1csc(n1)c1ccccc1)N
• InChI: InChI=1S/C17H22N4OS/c1-2-19-16(22)15-8-13(18)9-21(15)10-14-11-23-17(20-14)12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10,18H2,1H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: VAPZLHQXRGAQRX-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.297887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.692765
• LogD (pH = 7.4): -0.64251983
• Log P: 1.2943766
• 摩尔折射率: 102.2023 cm^3
• 极化性: 36.63983 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 1.5
• LOG S: -2.89
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5