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

• ChemBase编号: 682221
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H32N4O/c1-2-3-7-19-21-10-17(22-19)13-23-11-15-8-9-18(23)14-24(12-15)20(25)16-5-4-6-16/h10,15-16,18H,2-9,11-14H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: RIRJGTIQFGNSHZ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8895475
• LogD (pH = 7.4): 2.2534409
• Log P: 2.4588473
• 摩尔折射率: 99.4458 cm^3
• 极化性: 38.916386 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6