2-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 602019
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-5-16-15(19(17)27-2)7-8-22(20(16)25)12-18(24)23-11-13-3-4-14(23)10-21-9-13/h5-8,13-14,21H,3-4,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SNESEHCTGQAZOR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-{2-[(1R*,5S*)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.245016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.583534
• LogD (pH = 7.4): -1.0244513
• Log P: 0.38511387
• 摩尔折射率: 101.5359 cm^3
• 极化性: 38.860115 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4