(2S,4R)-1-(cyclohexylmethyl)-N-(2-methylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 737045
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCC(C)C)CC1CCCCC1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)n1cnnn1)C
• InChI: InChI=1S/C17H30N6O/c1-13(2)9-18-17(24)16-8-15(23-12-19-20-21-23)11-22(16)10-14-6-4-3-5-7-14/h12-16H,3-11H2,1-2H3,(H,18,24)/t15-,16+/m1/s1
• InChIKey: CLCFEZOMJJCGRU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclohexylmethyl)-N-(2-methylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclohexylmethyl)-N-(2-methylpropyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclohexylmethyl)-N-isobutyl-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90140903
• LogD (pH = 7.4): 0.87186486
• Log P: 1.7848176
• 摩尔折射率: 106.1583 cm^3
• 极化性: 36.148064 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.02
• LOG S: -2.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5