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

• ChemBase编号: 655532
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-23-21-9-5-4-8-20(21)22(12-25-23)24(29)27-15-18-10-11-19(27)16-26(14-18)13-17-6-2-1-3-7-17/h1-9,12,18-19H,10-11,13-16H2,(H,25,28)/t18-,19+/m0/s1
• InChIKey: LQOHTTWKZVKEGK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30179393
• LogD (pH = 7.4): 1.4441471
• Log P: 2.5974052
• 摩尔折射率: 113.5347 cm^3
• 极化性: 43.384678 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3