(2S,4S)-1-(cyclohexylmethyl)-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 557518
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CC1CCCCC1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N6O/c1-16-7-9-17(10-8-16)12-22-21(28)20-11-19(27-15-23-24-25-27)14-26(20)13-18-5-3-2-4-6-18/h7-10,15,18-20H,2-6,11-14H2,1H3,(H,22,28)/t19-,20-/m0/s1
• InChIKey: BJRGPMNAGNZYTJ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclohexylmethyl)-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.255905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.040539067
• LogD (pH = 7.4): 1.8109142
• Log P: 2.778409
• 摩尔折射率: 122.0679 cm^3
• 极化性: 41.967464 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: 3.94
• LOG S: -3.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6