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

• ChemBase编号: 521813
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1sccc1C)n1cnnn1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N6OS/c1-18-12-13-33-23(18)16-30-15-21(31-17-26-28-29-31)14-22(30)25(32)27-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,17,21-22,24H,14-16H2,1H3,(H,27,32)/t21-,22+/m1/s1
• InChIKey: DPABGAIXRYTCLR-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.787892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.121233
• LogD (pH = 7.4): 3.747057
• Log P: 4.0857205
• 摩尔折射率: 142.1082 cm^3
• 极化性: 49.472744 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.17
• 极化表面积: 75.94 Å^2