N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 394481
• 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)c2ncc[nH]2)C1)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C17H23N5O2S/c1-3-18-16(23)13-8-12(21-17(24)15-19-5-6-20-15)9-22(13)10-14-11(2)4-7-25-14/h4-7,12-13H,3,8-10H2,1-2H3,(H,18,23)(H,19,20)(H,21,24)/t12-,13-/m0/s1
• InChIKey: ORDIOWPLXSLBEZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.861239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.62784636
• LogD (pH = 7.4): 0.73933494
• Log P: 0.8877403
• 摩尔折射率: 96.8919 cm^3
• 极化性: 36.780117 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6