(1S,5R)-3-cyclobutanecarbonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 462421
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1N1CCCC1)C1CCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(18-6-5-7-18)25-14-17-10-11-19(16-25)26(15-17)23(28)20-8-1-2-9-21(20)24-12-3-4-13-24/h1-2,8-9,17-19H,3-7,10-16H2/t17-,19+/m0/s1
• InChIKey: GVPHHOOSDJZHOL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[2-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.653069
• LogD (pH = 7.4): 2.6535385
• Log P: 2.6535444
• 摩尔折射率: 111.0423 cm^3
• 极化性: 42.05914 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3