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

• ChemBase编号: 786066
• 分子式: C31H32N6O3
• 平均质量: 536.62418
• 单一同位素质量: 536.25358891
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1cc2c(c(c(o2)C)c2ccccc2)cc1OC
• Canonical SMILES: COc1cc2c(cc1CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C31H32N6O3/c1-21-30(23-11-7-4-8-12-23)26-17-28(39-2)24(15-29(26)40-21)18-36-19-25(37-20-33-34-35-37)16-27(36)31(38)32-14-13-22-9-5-3-6-10-22/h3-12,15,17,20,25,27H,13-14,16,18-19H2,1-2H3,(H,32,38)/t25-,27+/m1/s1
• InChIKey: TVUGDIUWLYGTTE-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0311365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9539652
• LogD (pH = 7.4): 3.9583247
• Log P: 4.0120773
• 摩尔折射率: 166.2395 cm^3
• 极化性: 60.939594 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: 5.36
• LOG S: -6.68
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8