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

• ChemBase编号: 446350
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)F)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O2/c1-2-22-18(27)16-6-12(8-25(16)9-13-7-21-10-23-13)24-17(26)11-3-4-14(19)15(20)5-11/h3-5,7,10,12,16H,2,6,8-9H2,1H3,(H,21,23)(H,22,27)(H,24,26)/t12-,16-/m0/s1
• InChIKey: YCEVALADLWDEIK-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26351458
• LogD (pH = 7.4): 0.41996068
• Log P: 0.4507684
• 摩尔折射率: 95.3942 cm^3
• 极化性: 35.772778 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: 0.1
• LOG S: -3.35
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6