(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 453797
• 分子式: C31H31FN6O3
• 平均质量: 554.6146432
• 单一同位素质量: 554.2441671
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1cc2c(c(c(o2)C)c2ccccc2)cc1OC
• Canonical SMILES: COc1cc2c(cc1CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc(cc1)F)n1cnnn1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C31H31FN6O3/c1-20-30(22-6-4-3-5-7-22)26-16-28(40-2)23(14-29(26)41-20)17-37-18-25(38-19-34-35-36-38)15-27(37)31(39)33-13-12-21-8-10-24(32)11-9-21/h3-11,14,16,19,25,27H,12-13,15,17-18H2,1-2H3,(H,33,39)/t25-,27+/m1/s1
• InChIKey: MJZNBOLQCHMPRM-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.456237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0948114
• LogD (pH = 7.4): 4.1007886
• Log P: 4.1547794
• 摩尔折射率: 166.4559 cm^3
• 极化性: 60.5677 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.5
• LOG S: -7.04
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8