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

• ChemBase编号: 355546
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(Cc2n(ccn2)CC)C)Cc2c(C1)cccc2
• Canonical SMILES: CCn1ccnc1CN(C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-5-26-11-10-24-21(26)16-25(4)22(28)23(27-14-17(2)29-18(3)15-27)12-19-8-6-7-9-20(19)13-23/h6-11,17-18H,5,12-16H2,1-4H3/t17-,18+
• InChIKey: OANVFGVWYBPWHL-HDICACEKSA-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]-N-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]-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.725831
• LogD (pH = 7.4): 2.4209194
• Log P: 2.5238025
• 摩尔折射率: 114.5273 cm^3
• 极化性: 44.401505 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.62
• LOG S: -3.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4