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

• ChemBase编号: 549652
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c1-2-18-17(24)14-9-12(10-22(14)11-15-20-7-8-25-15)21-16(23)13-5-3-4-6-19-13/h3-8,12,14H,2,9-11H2,1H3,(H,18,24)(H,21,23)/t12-,14-/m0/s1
• InChIKey: JFGNKMUXOHABLS-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.345627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.021694167
• LogD (pH = 7.4): 0.10069332
• Log P: 0.10249981
• 摩尔折射率: 94.5353 cm^3
• 极化性: 36.427345 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.14
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6