1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 691086
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)Cc2cc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-18-4-3-5-20(12-18)13-24(27)26-16-21-6-9-22(26)17-25(15-21)14-19-7-10-23(28-2)11-8-19/h3-5,7-8,10-12,21-22H,6,9,13-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: OMVUEGLHLMPOQQ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenyl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(3-methylphenyl)acetyl]-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): 1.112698
• LogD (pH = 7.4): 2.886832
• Log P: 3.7488327
• 摩尔折射率: 112.9697 cm^3
• 极化性: 43.909508 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5