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

• ChemBase编号: 848759
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c2c1cccc2)C1CCC1
• InChI: InChI=1S/C22H25N3O3/c26-20-18-7-2-1-6-17(18)19(10-23-20)22(28)25-12-14-8-9-16(25)13-24(11-14)21(27)15-4-3-5-15/h1-2,6-7,10,14-16H,3-5,8-9,11-13H2,(H,23,26)/t14-,16+/m0/s1
• InChIKey: CBQXZSHWQCZYJO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-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): 1.3241885
• LogD (pH = 7.4): 1.324166
• Log P: 1.3241915
• 摩尔折射率: 105.1935 cm^3
• 极化性: 40.124336 Å^3
• 极化表面积: 69.72 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: 1.27
• LOG S: -3.05
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2