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

• ChemBase编号: 385333
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncccc1O)C1CCC1
• InChI: InChI=1S/C18H23N3O3/c22-15-5-2-8-19-16(15)18(24)21-10-12-6-7-14(21)11-20(9-12)17(23)13-3-1-4-13/h2,5,8,12-14,22H,1,3-4,6-7,9-11H2/t12-,14+/m0/s1
• InChIKey: FDWJJUGDWHDBLE-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5189366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6502222
• LogD (pH = 7.4): 1.415972
• Log P: 1.6543158
• 摩尔折射率: 88.5247 cm^3
• 极化性: 34.03413 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2