(1S,5R)-3-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 687398
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCOCC1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c22-18-14-4-5-17(21(18)12-15-3-1-2-8-19-15)13-20(11-14)16-6-9-23-10-7-16/h1-3,8,14,16-17H,4-7,9-13H2/t14-,17+/m0/s1
• InChIKey: VROUIDOSIYYGGT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-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): -2.6305208
• LogD (pH = 7.4): -0.96357155
• Log P: 0.49729788
• 摩尔折射率: 87.9418 cm^3
• 极化性: 34.60898 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3