(2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 516055
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1ccncc1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c1-2-21-19(27)16-11-15(12-25(16)13-17-22-9-10-23-17)24-18(26)4-3-14-5-7-20-8-6-14/h5-10,15-16H,2-4,11-13H2,1H3,(H,21,27)(H,22,23)(H,24,26)/t15-,16+/m1/s1
• InChIKey: HLOKGGOQDSMNPP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.615827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4215231
• LogD (pH = 7.4): -0.6646126
• Log P: -0.6358793
• 摩尔折射率: 101.3061 cm^3
• 极化性: 39.322407 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -1.01
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8