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

• ChemBase编号: 753956
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-13-26(14-17(2)28-16)22(10-19-6-4-5-7-20(19)11-22)21(27)23-9-8-18-12-24-25(3)15-18/h4-7,12,15-17H,8-11,13-14H2,1-3H3,(H,23,27)/t16-,17+
• InChIKey: XGEPCECZXZYICH-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2018934
• LogD (pH = 7.4): 2.3921647
• Log P: 2.4814672
• 摩尔折射率: 121.3619 cm^3
• 极化性: 42.554077 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5