(1S,5R)-6-propyl-3-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 589384
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(OCc2ncccc2)cc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-2-13-26-21-9-8-19(23(26)27)15-25(16-21)14-18-6-10-22(11-7-18)28-17-20-5-3-4-12-24-20/h3-7,10-12,19,21H,2,8-9,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: ULOWNIFFRHLVPW-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[4-(2-pyridinylmethoxy)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): 0.51112926
• LogD (pH = 7.4): 2.2825959
• Log P: 2.982244
• 摩尔折射率: 109.8147 cm^3
• 极化性: 43.072544 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7