(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 520654
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C28H30N6O2/c1-36-27-10-6-5-9-24(27)15-16-29-28(35)26-17-25(34-20-30-31-32-34)19-33(26)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20,25-26H,15-19H2,1H3,(H,29,35)/t25-,26-/m0/s1
• InChIKey: WHCQHTOLRSGARU-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-biphenylylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.179901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9016298
• LogD (pH = 7.4): 3.4202683
• Log P: 3.6533928
• 摩尔折射率: 152.2487 cm^3
• 极化性: 54.789898 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8