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

• ChemBase编号: 513470
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(Cc2ccncc2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-4-26(17-20-9-11-25-12-10-20)23(28)24(27-15-18(2)29-19(3)16-27)13-21-7-5-6-8-22(21)14-24/h5-12,18-19H,4,13-17H2,1-3H3/t18-,19+
• InChIKey: XBXXFDRVXSIFMS-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.644951
• LogD (pH = 7.4): 3.010047
• Log P: 3.1277575
• 摩尔折射率: 115.1919 cm^3
• 极化性: 44.93297 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4