(1S,6R)-9-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 835356
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O4/c20-16-8-12-3-4-13(9-18-16)19(12)17(21)6-2-11-1-5-14-15(7-11)23-10-22-14/h1,5,7,12-13H,2-4,6,8-10H2,(H,18,20)/t12-,13+/m1/s1
• InChIKey: PGQUYWBNWDVEGH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.026062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80474174
• LogD (pH = 7.4): 0.8047418
• Log P: 0.8047419
• 摩尔折射率: 81.7644 cm^3
• 极化性: 32.210583 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.02
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3