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

• ChemBase编号: 457576
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2ncc(nc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-10-24-20(11-23-15)12-25-21(27)22(26-13-16(2)28-17(3)14-26)8-18-6-4-5-7-19(18)9-22/h4-7,10-11,16-17H,8-9,12-14H2,1-3H3,(H,25,27)/t16-,17+
• InChIKey: UEMWLYYCYGQLPY-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52580094
• LogD (pH = 7.4): 1.4937809
• Log P: 1.5424432
• 摩尔折射率: 107.459 cm^3
• 极化性: 42.11486 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4