5-methoxy-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one

• ChemBase编号: 678913
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-28-22-16-29-21(12-20(22)26)23(27)25-14-18-9-10-19(25)15-24(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,16,18-19H,5,8-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: XAAKVTHQNCWGEE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22192988
• LogD (pH = 7.4): 1.5388873
• Log P: 2.6001272
• 摩尔折射率: 113.4151 cm^3
• 极化性: 43.08461 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.78
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6