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

• ChemBase编号: 768423
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3nc([nH]c3)CC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(18-6-3-7-18)26-13-17-8-9-20(15-26)25(12-17)14-19-11-23-21(24-19)10-16-4-1-2-5-16/h11,16-18,20H,1-10,12-15H2,(H,23,24)/t17-,20-/m1/s1
• InChIKey: QLSKLUQTUZCAFA-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1598142
• LogD (pH = 7.4): 2.5246475
• Log P: 2.7267091
• 摩尔折射率: 106.7932 cm^3
• 极化性: 41.87108 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5