(2S,4S)-4-amino-N,N-diethyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 459928
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1n(c2nccs2)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccn1c1nccs1)N)CC
• InChI: InChI=1S/C17H25N5OS/c1-3-20(4-2)16(23)15-10-13(18)11-21(15)12-14-6-5-8-22(14)17-19-7-9-24-17/h5-9,13,15H,3-4,10-12,18H2,1-2H3/t13-,15-/m0/s1
• InChIKey: IRORSVXOBGVCNY-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-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): -1.7257982
• LogD (pH = 7.4): -0.6051567
• Log P: 1.3343883
• 摩尔折射率: 106.3714 cm^3
• 极化性: 37.366993 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6