(1S,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 329711
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(OCO4)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H22N2O4/c22-18(13-4-6-16-17(7-13)25-11-24-16)20-9-14-3-5-15(10-20)21(19(14)23)8-12-1-2-12/h4,6-7,12,14-15H,1-3,5,8-11H2/t14-,15+/m0/s1
• InChIKey: SFUMLRQYIRZIMN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylcarbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.432718
• LogD (pH = 7.4): 1.4327188
• Log P: 1.4327188
• 摩尔折射率: 90.1834 cm^3
• 极化性: 34.949577 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.46
• LOG S: -2.09
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3