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

• ChemBase编号: 748147
• 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)NCc2n(ccn2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCn1ccnc1CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O2/c1-4-25-10-9-23-20(25)13-24-21(27)22(26-14-16(2)28-17(3)15-26)11-18-7-5-6-8-19(18)12-22/h5-10,16-17H,4,11-15H2,1-3H3,(H,24,27)/t16-,17+
• InChIKey: CKSXIDRNUIRNPH-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-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.195261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67865723
• LogD (pH = 7.4): 2.2260923
• Log P: 2.3001266
• 摩尔折射率: 109.6306 cm^3
• 极化性: 42.559673 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: 2.37
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4