(2S,4R)-N-cycloheptyl-1-{[4-(propan-2-yl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 842041
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C23H34N6O/c1-17(2)19-11-9-18(10-12-19)14-28-15-21(29-16-24-26-27-29)13-22(28)23(30)25-20-7-5-3-4-6-8-20/h9-12,16-17,20-22H,3-8,13-15H2,1-2H3,(H,25,30)/t21-,22+/m1/s1
• InChIKey: AXTZZVBBDIFUPY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cycloheptyl-1-{[4-(propan-2-yl)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cycloheptyl-1-[(4-isopropylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cycloheptyl-1-(4-isopropylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.14022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.993976
• LogD (pH = 7.4): 3.448808
• Log P: 3.6395526
• 摩尔折射率: 131.0877 cm^3
• 极化性: 45.647297 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: 4.71
• LOG S: -4.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5