(1S,5R)-6-methyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686044
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-23-19-9-8-17(21(23)25)13-24(14-19)12-16-5-4-7-20(11-16)26-15-18-6-2-3-10-22-18/h2-7,10-11,17,19H,8-9,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YHQUGQAUMITEEE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[3-(pyridin-2-ylmethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41942126
• LogD (pH = 7.4): 1.3572102
• Log P: 2.1029136
• 摩尔折射率: 100.5421 cm^3
• 极化性: 39.38615 Å^3
• 极化表面积: 45.67 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: 1.65
• LOG S: -1.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5