methyl 4-{[(2S,4R)-2-[(diphenylmethyl)carbamoyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 462941
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C28H28N6O3/c1-37-28(36)23-14-12-20(13-15-23)17-33-18-24(34-19-29-31-32-34)16-25(33)27(35)30-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,24-26H,16-18H2,1H3,(H,30,35)/t24-,25+/m1/s1
• InChIKey: OBJRWUAINOVDOE-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-[(diphenylmethyl)carbamoyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-(diphenylmethylcarbamoyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4R)-2-{[(diphenylmethyl)amino]carbonyl}-4-(1H-tetrazol-1-yl)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.512648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4007416
• LogD (pH = 7.4): 3.5769513
• Log P: 3.6628945
• 摩尔折射率: 152.2024 cm^3
• 极化性: 53.482555 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.22
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8