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

• ChemBase编号: 693322
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
• InChI: InChI=1S/C23H26N6O3/c1-16-3-5-17(6-4-16)12-24-22(30)21-11-20(29-15-25-26-27-29)14-28(21)13-18-7-9-19(10-8-18)23(31)32-2/h3-10,15,20-21H,11-14H2,1-2H3,(H,24,30)/t20-,21+/m1/s1
• InChIKey: PPXQERCBMASCPH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.747265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1347793
• LogD (pH = 7.4): 2.307061
• Log P: 2.3920758
• 摩尔折射率: 132.9608 cm^3
• 极化性: 45.67305 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.15
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7