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

• ChemBase编号: 730819
• 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(CCc2ncccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H31N3O2/c1-18-16-27(17-19(2)29-18)24(14-20-8-4-5-9-21(20)15-24)23(28)26(3)13-11-22-10-6-7-12-25-22/h4-10,12,18-19H,11,13-17H2,1-3H3/t18-,19+
• InChIKey: BEYGAJUNBMPJCX-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6055785
• LogD (pH = 7.4): 2.9597104
• Log P: 3.0894341
• 摩尔折射率: 114.6205 cm^3
• 极化性: 44.935688 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: 3.08
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5