(2S,4S)-4-(2,5-dimethylbenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 606533
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ccc(c2)C)C)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C20H27N5O2/c1-4-22-20(27)18-8-15(10-25(18)11-16-9-21-12-23-16)24-19(26)17-7-13(2)5-6-14(17)3/h5-7,9,12,15,18H,4,8,10-11H2,1-3H3,(H,21,23)(H,22,27)(H,24,26)/t15-,18-/m0/s1
• InChIKey: AJCNDZVPYZNOLD-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,5-dimethylbenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,5-dimethylbenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethylbenzoyl)amino]-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.90481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4605444
• LogD (pH = 7.4): 1.160413
• Log P: 1.1922073
• 摩尔折射率: 105.0438 cm^3
• 极化性: 39.840942 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: 0.08
• LOG S: -3.27
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6