(2S,4R)-1-(1-benzothiophen-2-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 389812
• 分子式: C23H24N6OS
• 平均质量: 432.54126
• 单一同位素质量: 432.17323042
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1sc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1cc2c(s1)cccc2)n1cnnn1
• InChI: InChI=1S/C23H24N6OS/c1-16-6-8-17(9-7-16)12-24-23(30)21-11-19(29-15-25-26-27-29)13-28(21)14-20-10-18-4-2-3-5-22(18)31-20/h2-10,15,19,21H,11-14H2,1H3,(H,24,30)/t19-,21+/m1/s1
• InChIKey: YFYYUQLNZUETPK-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-benzothiophen-2-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-benzothiophen-2-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-benzothien-2-ylmethyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.111283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4593233
• LogD (pH = 7.4): 3.0732462
• Log P: 3.397063
• 摩尔折射率: 134.0597 cm^3
• 极化性: 47.40106 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6