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

• ChemBase编号: 435457
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23-13-18-11-12-19(15-23)24(14-18)22(25)20-9-5-6-10-21(20)26-16-17-7-3-2-4-8-17/h2-10,18-19H,11-16H2,1H3/t18-,19+/m0/s1
• InChIKey: MWABVLFDTHTQGY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(benzyloxy)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(benzyloxy)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(benzyloxy)benzoyl]-3-methyl-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): 0.5828776
• LogD (pH = 7.4): 2.356576
• Log P: 3.255246
• 摩尔折射率: 103.8771 cm^3
• 极化性: 40.07883 Å^3
• 极化表面积: 32.78 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: 3.07
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4