(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 388616
• 分子式: C21H23ClN6O
• 平均质量: 410.89992
• 单一同位素质量: 410.16218707
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C21H23ClN6O/c22-18-8-6-17(7-9-18)13-27-14-19(28-15-24-25-26-28)12-20(27)21(29)23-11-10-16-4-2-1-3-5-16/h1-9,15,19-20H,10-14H2,(H,23,29)/t19-,20-/m0/s1
• InChIKey: LUBJZPGNCZYUJD-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.868515
• LogD (pH = 7.4): 2.7314723
• Log P: 2.7678833
• 摩尔折射率: 125.4541 cm^3
• 极化性: 43.18839 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7