(2S,4S)-4-(4-cyanooxane-4-amido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 845473
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2(C#N)CCOCC2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C18H26N6O3/c1-2-20-16(25)14-9-13(10-24(14)11-15-21-5-6-22-15)23-17(26)18(12-19)3-7-27-8-4-18/h5-6,13-14H,2-4,7-11H2,1H3,(H,20,25)(H,21,22)(H,23,26)/t13-,14-/m0/s1
• InChIKey: NYUYQLXBYHUMKN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-cyanooxane-4-amido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-cyanooxane-4-amido)-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(4-cyanotetrahydro-2H-pyran-4-yl)carbonyl]amino}-N-ethyl-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.626891
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1245182
• LogD (pH = 7.4): -1.5009298
• Log P: -1.4704537
• 摩尔折射率: 98.0883 cm^3
• 极化性: 37.860752 Å^3
• 极化表面积: 123.14 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: 6
• 质子供体: 3
• Log P: -1.98
• LOG S: -1.81
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 6