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

• ChemBase编号: 838150
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4O2/c1-13-3-6-17(19(25)7-13)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-14(2)21-12-22-18/h3,6-7,12,15-16,25H,4-5,8-11H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NMYRCPWAWCCRHQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.342793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14959925
• LogD (pH = 7.4): 1.8004504
• Log P: 1.9057237
• 摩尔折射率: 101.8598 cm^3
• 极化性: 38.506355 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.17
• LOG S: -2.2
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3