2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol

• ChemBase编号: 438868
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O3/c1-12-16(13(2)26-21-12)11-22-8-14-5-6-15(10-22)23(9-14)19(25)18-17(24)4-3-7-20-18/h3-4,7,14-15,24H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PLYXFPNOOQNHPL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.178116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3431732
• LogD (pH = 7.4): 1.0525671
• Log P: 0.96502507
• 摩尔折射率: 98.0491 cm^3
• 极化性: 36.814266 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3