(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 512881
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1)cccc2
• InChI: InChI=1S/C26H28N6O2/c1-18-7-9-19(10-8-18)14-27-26(33)24-13-21(32-17-28-29-30-32)15-31(24)16-23-22-6-4-3-5-20(22)11-12-25(23)34-2/h3-12,17,21,24H,13-16H2,1-2H3,(H,27,33)/t21-,24+/m1/s1
• InChIKey: KJOFZKLZWHDYTP-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2-methoxy-1-naphthyl)methyl]-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.116429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4467571
• LogD (pH = 7.4): 2.9777184
• Log P: 3.2204041
• 摩尔折射率: 143.8489 cm^3
• 极化性: 51.260555 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.49
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6