4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 439987
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c1-12(23)21-9-13-6-7-14(11-21)22(10-13)19(25)17-8-20-18(24)16-5-3-2-4-15(16)17/h2-5,8,13-14H,6-7,9-11H2,1H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: QCHSOBHKZZILDJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.581776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09982475
• LogD (pH = 7.4): 0.09980117
• Log P: 0.099826515
• 摩尔折射率: 93.1933 cm^3
• 极化性: 35.335823 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.27
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1