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

• ChemBase编号: 572035
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(CC2CCOCC2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C23H34N2O3/c1-17-14-25(15-18(2)28-17)23(12-20-6-4-5-7-21(20)13-23)22(26)24(3)16-19-8-10-27-11-9-19/h4-7,17-19H,8-16H2,1-3H3/t17-,18+
• InChIKey: CIUZKQVFRULACG-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2789724
• LogD (pH = 7.4): 2.5682917
• Log P: 2.6859357
• 摩尔折射率: 111.2811 cm^3
• 极化性: 43.563763 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.73
• LOG S: -2.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4