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

• ChemBase编号: 427701
• 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](C1)NC(=O)CCc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-2-22-20(27)18-10-16(12-25(18)13-17-11-21-14-23-17)24-19(26)9-8-15-6-4-3-5-7-15/h3-7,11,14,16,18H,2,8-10,12-13H2,1H3,(H,21,23)(H,22,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: QYMFTBULVZYTLX-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9055395
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16066445
• LogD (pH = 7.4): 0.55717593
• Log P: 0.5900986
• 摩尔折射率: 103.6138 cm^3
• 极化性: 40.208595 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: -0.39
• LOG S: -2.87
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8