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

• ChemBase编号: 561194
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3/c1-22-13-18(21)20-11-15-3-6-16(20)12-19(10-15)9-14-4-7-17(23-2)8-5-14/h4-5,7-8,15-16H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NEFAEXBIISSIHW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(methoxyacetyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.790655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4606977
• LogD (pH = 7.4): 0.31252447
• Log P: 1.2269498
• 摩尔折射率: 89.66 cm^3
• 极化性: 35.069664 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5