3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-ol

• ChemBase编号: 325636
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C16H23N3O3/c1-22-8-7-18-9-12-4-5-13(18)11-19(10-12)16(21)14-3-2-6-17-15(14)20/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: CDXGQUGZVVRADK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-ol
• 别名: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.021105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1319758
• LogD (pH = 7.4): 0.63434714
• Log P: 1.2804986
• 摩尔折射率: 83.9823 cm^3
• 极化性: 32.073997 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.96
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4