(2S,4S)-4-(4-{1-[(tert-butylcarbamoyl)amino]cyclohexyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 756059
• 分子式: C19H33N7O2
• 平均质量: 391.51102
• 单一同位素质量: 391.26957333
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C1(NC(=O)NC(C)(C)C)CCCCC1
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C1(CCCCC1)NC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H33N7O2/c1-18(2,3)22-17(28)23-19(8-6-5-7-9-19)15-12-26(25-24-15)13-10-14(21-11-13)16(27)20-4/h12-14,21H,5-11H2,1-4H3,(H,20,27)(H2,22,23,28)/t13-,14-/m0/s1
• InChIKey: WFIINVACJQKPET-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{1-[(tert-butylcarbamoyl)amino]cyclohexyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{1-[(tert-butylcarbamoyl)amino]cyclohexyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[4-(1-{[(tert-butylamino)carbonyl]amino}cyclohexyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.429001
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3727705
• LogD (pH = 7.4): -0.9782548
• Log P: 0.7082963
• 摩尔折射率: 116.9862 cm^3
• 极化性: 41.222694 Å^3
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.3
• LOG S: -3.11
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5