2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 659288
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C20H27N5O2S/c1-14-11-25(12-15(2)27-14)20(9-16-5-3-4-6-17(16)10-20)18(26)21-7-8-28-19-22-13-23-24-19/h3-6,13-15H,7-12H2,1-2H3,(H,21,26)(H,22,23,24)/t14-,15+
• InChIKey: DIBPFBYFTILSNK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4457636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5824264
• LogD (pH = 7.4): 2.1871643
• Log P: 2.2820013
• 摩尔折射率: 112.4768 cm^3
• 极化性: 42.991463 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.88
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6