(1S,5R)-3-[2-(benzyloxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 483696
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-23-18-12-11-17(21(23)25)13-24(14-18)22(26)19-9-5-6-10-20(19)27-15-16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: PKVIGUAYJKTZNG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(benzyloxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5957096
• LogD (pH = 7.4): 2.5957098
• Log P: 2.5957098
• 摩尔折射率: 103.5503 cm^3
• 极化性: 39.752014 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4