(2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-cycloheptyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 666918
• 分子式: C28H36N6O3
• 平均质量: 504.62384
• 单一同位素质量: 504.28488904
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C28H36N6O3/c1-36-27-15-22(13-14-26(27)37-19-21-9-5-4-6-10-21)17-33-18-24(34-20-29-31-32-34)16-25(33)28(35)30-23-11-7-2-3-8-12-23/h4-6,9-10,13-15,20,23-25H,2-3,7-8,11-12,16-19H2,1H3,(H,30,35)/t24-,25+/m1/s1
• InChIKey: LALTWVNVGQPEAJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-cycloheptyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-cycloheptyl-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(benzyloxy)-3-methoxybenzyl]-N-cycloheptyl-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.867307
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.701613
• LogD (pH = 7.4): 3.7440393
• Log P: 3.803674
• 摩尔折射率: 154.4359 cm^3
• 极化性: 54.831787 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.05
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8