(2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 484511
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-2-20-18(26)15-9-14(10-24(15)11-16-21-6-7-22-16)23-17(25)12-4-3-5-13(19)8-12/h3-8,14-15H,2,9-11H2,1H3,(H,20,26)(H,21,22)(H,23,25)/t14-,15+/m1/s1
• InChIKey: OMAVJTYYTHJQJP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-chlorobenzamido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-chlorobenzoyl)amino]-N-ethyl-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.607737
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10286328
• LogD (pH = 7.4): 0.73468286
• Log P: 0.7611038
• 摩尔折射率: 99.6154 cm^3
• 极化性: 38.215153 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: 0.83
• LOG S: -2.65
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6