2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 487133
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N7O2/c1-14-10-27(11-15(2)30-14)12-20-24-25-26-28(20)13-21(29)22-9-8-17-16(3)23-19-7-5-4-6-18(17)19/h4-7,14-15,23H,8-13H2,1-3H3,(H,22,29)/t14-,15+
• InChIKey: LZVJRWCJAACHKW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3025055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.127912
• LogD (pH = 7.4): 1.187287
• Log P: 1.1880989
• 摩尔折射率: 127.7237 cm^3
• 极化性: 44.902237 Å^3
• 极化表面积: 100.96 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: 2
• Log P: 1.84
• LOG S: -3.57
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7