2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 614865
• 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]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-5-16-15(19(17)27-2)8-10-23(20(16)25)12-18(24)22-9-7-13-3-4-14(11-22)21-13/h5-6,8,10,13-14,21H,3-4,7,9,11-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KNJXXGVBAKHYHD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.278488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8360088
• LogD (pH = 7.4): -2.5304513
• Log P: 0.40031907
• 摩尔折射率: 101.4613 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