N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 709619
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1cccn1C
• InChI: InChI=1S/C17H23N5O2S/c1-3-18-16(23)14-9-12(10-22(14)11-15-19-6-8-25-15)20-17(24)13-5-4-7-21(13)2/h4-8,12,14H,3,9-11H2,1-2H3,(H,18,23)(H,20,24)/t12-,14-/m0/s1
• InChIKey: GLHZWHMQLNIOIU-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 1.21
• LOG S: -2.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.5972 cm^3
• 极化性: 36.793827 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.92029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.003034578
• LogD (pH = 7.4): 0.15543753
• Log P: 0.15788321