2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 636407
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N2Cc3c(CC2)cccc3)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O2/c1-18-15-27(16-19(2)29-18)25(13-21-8-4-5-9-22(21)14-25)24(28)26-12-11-20-7-3-6-10-23(20)17-26/h3-10,18-19H,11-17H2,1-2H3/t18-,19+
• InChIKey: YKQHFHHNPPCFIA-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5651155
• LogD (pH = 7.4): 3.8961058
• Log P: 4.0285106
• 摩尔折射率: 115.9098 cm^3
• 极化性: 45.110596 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: 4.06
• LOG S: -3.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2