(1S,6R)-9-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 563771
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1cc(CC(=O)N2[C@@H]3CNC(=O)C[C@H]2CC3)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H24N2O5/c1-11(22)15-9-17(26-3)16(25-2)6-12(15)7-19(24)21-13-4-5-14(21)10-20-18(23)8-13/h6,9,13-14H,4-5,7-8,10H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: VJTWUKCFZASOCB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.680569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020755313
• LogD (pH = 7.4): -0.020755433
• Log P: -0.02075523
• 摩尔折射率: 94.7257 cm^3
• 极化性: 36.68712 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5