N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 653315
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)CCSC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCSC(C)C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H27N5O2S/c1-4-17-15(22)13-9-12(10-21(13)7-8-24-11(2)3)20-16(23)14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1
• InChIKey: FFNMDHVWLRFUBM-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.355281
• LogD (pH = 7.4): -0.034787353
• Log P: 0.09516062
• 摩尔折射率: 96.7399 cm^3
• 极化性: 37.181835 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8