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

• ChemBase编号: 402744
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N(C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N2O2/c1-13-11-20(12-14(2)22-13)18(17(21)19(3)4)9-15-7-5-6-8-16(15)10-18/h5-8,13-14H,9-12H2,1-4H3/t13-,14+
• InChIKey: BNDBHWMCZDYERN-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6993434
• LogD (pH = 7.4): 2.1013935
• Log P: 2.264149
• 摩尔折射率: 87.9876 cm^3
• 极化性: 34.393253 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2