(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[(5-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 711168
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: N1([C@H](C(=O)Nc2cc3c(cc2)COC3)C[C@@H](n2nnnc2)C1)Cc1sc(cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(s1)C)n1cnnn1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H22N6O2S/c1-13-2-5-18(29-13)9-25-8-17(26-12-21-23-24-26)7-19(25)20(27)22-16-4-3-14-10-28-11-15(14)6-16/h2-6,12,17,19H,7-11H2,1H3,(H,22,27)/t17-,19+/m1/s1
• InChIKey: WBMVSISIGZRCBX-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7435498
• LogD (pH = 7.4): 2.175868
• Log P: 2.354019
• 摩尔折射率: 124.908 cm^3
• 极化性: 41.71724 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5