4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 777147
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H24N2O2/c1-19(2)8-13-9-20(3,11-19)12-22(13)18(24)16-10-21-17(23)15-7-5-4-6-14(15)16/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,21,23)/t13-,20-/m1/s1
• InChIKey: OTFLFYYAZHSMCX-ZUOKHONESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.581919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.666933
• LogD (pH = 7.4): 2.66691
• Log P: 2.6669354
• 摩尔折射率: 93.6256 cm^3
• 极化性: 35.94451 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.27
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1