2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 646019
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(CC(=O)N2c3c(cc(cc3)C)CCC2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H26N2O2/c1-13-4-7-18-14(9-13)3-2-8-20(18)19(23)12-21-15-5-6-16(21)11-17(22)10-15/h4,7,9,15-17,22H,2-3,5-6,8,10-12H2,1H3/t15-,16+,17+
• InChIKey: JNUMTTWDQAKBNS-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (3-endo)-8-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.158897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26360038
• LogD (pH = 7.4): 1.4052165
• Log P: 1.8077905
• 摩尔折射率: 91.0234 cm^3
• 极化性: 35.343174 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2