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

• ChemBase编号: 554651
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCc2ccc(cc2)OC)Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H30N2O3/c1-17-15-26(16-18(2)29-17)24(12-20-6-4-5-7-21(20)13-24)23(27)25-14-19-8-10-22(28-3)11-9-19/h4-11,17-18H,12-16H2,1-3H3,(H,25,27)/t17-,18+
• InChIKey: CARIRQHQOQPCDH-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3314378
• LogD (pH = 7.4): 3.5186903
• Log P: 3.6072748
• 摩尔折射率: 114.1667 cm^3
• 极化性: 44.663475 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.92
• LOG S: -3.97
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4