2-{2-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 525176
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@@H]2C[C@@H](C1)CCC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1C[C@H]2CCC[C@H](C1)C2
• InChI: InChI=1S/C21H26N2O4/c1-26-18-7-6-17-16(20(18)27-2)8-9-22(21(17)25)13-19(24)23-11-14-4-3-5-15(10-14)12-23/h6-9,14-15H,3-5,10-13H2,1-2H3
• InChIKey: BXQGYFSZNXOOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-{2-[(1S*,5S*)-3-azabicyclo[3.3.1]non-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.289028
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9121107
• LogD (pH = 7.4): 1.9121107
• Log P: 1.9121107
• 摩尔折射率: 102.8431 cm^3
• 极化性: 39.16729 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.0
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4