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

• ChemBase编号: 762323
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2c(cncc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O2/c1-16-12-24-9-8-21(16)13-25-22(27)23(26-14-17(2)28-18(3)15-26)10-19-6-4-5-7-20(19)11-23/h4-9,12,17-18H,10-11,13-15H2,1-3H3,(H,25,27)/t17-,18+
• InChIKey: OGDYWPOXOCMFGS-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6462371
• LogD (pH = 7.4): 2.9810574
• Log P: 3.060695
• 摩尔折射率: 110.5878 cm^3
• 极化性: 43.01197 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4