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

• ChemBase编号: 843132
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-23-15-19(22)21-13-17-9-10-18(21)14-20(12-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: AYPCVCNEPQEDQV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.790657
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1432352
• LogD (pH = 7.4): 0.3847228
• Log P: 2.117851
• 摩尔折射率: 92.5528 cm^3
• 极化性: 36.163395 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6