(2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 676193
• 分子式: C21H21F3N6O2
• 平均质量: 446.4256496
• 单一同位素质量: 446.1678086
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccco1)n1cnnn1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N6O2/c22-21(23,24)16-5-1-4-15(10-16)12-25-20(31)19-11-17(30-14-26-27-28-30)13-29(19)8-2-6-18-7-3-9-32-18/h1-7,9-10,14,17,19H,8,11-13H2,(H,25,31)/b6-2+/t17-,19+/m1/s1
• InChIKey: WCZMVNSLXIQHJU-BMCBWADJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.349243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5222236
• LogD (pH = 7.4): 2.3866231
• Log P: 2.4231882
• 摩尔折射率: 124.5775 cm^3
• 极化性: 41.009563 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.57
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7