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

• ChemBase编号: 835951
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-22-7-13-4-5-14(9-22)23(8-13)18(25)15-3-2-6-19-17(15)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t13-,14+/m0/s1
• InChIKey: CEIMYRXLYJANST-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.014799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8687173
• LogD (pH = 7.4): 0.77631694
• Log P: 1.0690382
• 摩尔折射率: 94.9752 cm^3
• 极化性: 35.86657 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.07
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3