1-[(2S,4R)-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]azepane

• ChemBase编号: 428287
• 分子式: C20H25F3N6O
• 平均质量: 422.4473096
• 单一同位素质量: 422.20419411
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C20H25F3N6O/c21-20(22,23)16-7-5-6-15(10-16)12-28-13-17(29-14-24-25-26-29)11-18(28)19(30)27-8-3-1-2-4-9-27/h5-7,10,14,17-18H,1-4,8-9,11-13H2/t17-,18+/m1/s1
• InChIKey: NVWFDHXGCHLZNM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]azepane
• IUPAC传统名: 1-[(2S,4R)-4-(1,2,3,4-tetrazol-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]azepane
• 别名: 1-{(4R)-4-(1H-tetrazol-1-yl)-1-[3-(trifluoromethyl)benzyl]-L-prolyl}azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5641809
• LogD (pH = 7.4): 2.502327
• Log P: 2.5471635
• 摩尔折射率: 118.8951 cm^3
• 极化性: 39.481133 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4