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

• ChemBase编号: 672328
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(cc(cc3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-13-4-6-16(18(8-13)22-3)11-20-10-15-5-7-17(20)12-19(9-15)14(2)21/h4,6,8,15,17H,5,7,9-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: QCTUBVBICUCNBM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2-methoxy-4-methylbenzyl)-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): -0.5843307
• LogD (pH = 7.4): 1.1831366
• Log P: 1.9144927
• 摩尔折射率: 88.2478 cm^3
• 极化性: 34.299885 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3