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

• ChemBase编号: 523934
• 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)(C(=O)NCc2cn(nc2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O2/c1-4-26-15-18(12-24-26)11-23-21(27)22(25-13-16(2)28-17(3)14-25)9-19-7-5-6-8-20(19)10-22/h5-8,12,15-17H,4,9-11,13-14H2,1-3H3,(H,23,27)/t16-,17+
• InChIKey: IARYAXYVJFDVAG-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3981273
• LogD (pH = 7.4): 2.482723
• Log P: 2.549614
• 摩尔折射率: 121.3555 cm^3
• 极化性: 42.552155 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: 2.64
• LOG S: -4.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4