N-[(3R,5S)-1-(1,4-dithiepan-6-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 487110
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2ncc[nH]2)C1)C1CSCCSC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CSCCSC1)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C15H23N5O2S2/c1-16-14(21)12-6-10(19-15(22)13-17-2-3-18-13)7-20(12)11-8-23-4-5-24-9-11/h2-3,10-12H,4-9H2,1H3,(H,16,21)(H,17,18)(H,19,22)/t10-,12+/m1/s1
• InChIKey: OJZGJNDDJQQQBR-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(1,4-dithiepan-6-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(1,4-dithiepan-6-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4R)-1-(1,4-dithiepan-6-yl)-4-[(1H-imidazol-2-ylcarbonyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.861157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1203508
• LogD (pH = 7.4): -0.7971769
• Log P: -0.66623396
• 摩尔折射率: 97.959 cm^3
• 极化性: 37.695545 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4