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

• ChemBase编号: 363319
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H31N7O2/c1-16-12-26(13-17(2)30-16)14-20-23-24-25-28(20)15-21(29)22-9-5-10-27-11-8-18-6-3-4-7-19(18)27/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,29)/t16-,17+
• InChIKey: SSMRXRGKKBUFIB-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7683731
• LogD (pH = 7.4): 0.8846661
• Log P: 0.88625425
• 摩尔折射率: 128.8125 cm^3
• 极化性: 43.821384 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.24
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8