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

• ChemBase编号: 724182
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCC(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CC(CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)11-21-19(23)20(22-12-15(3)24-16(4)13-22)9-17-7-5-6-8-18(17)10-20/h5-8,14-16H,9-13H2,1-4H3,(H,21,23)/t15-,16+
• InChIKey: LXWWFVFRPIXQMF-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0581686
• LogD (pH = 7.4): 3.205402
• Log P: 3.284776
• 摩尔折射率: 96.8351 cm^3
• 极化性: 38.07992 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4