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

• ChemBase编号: 457525
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1
• InChI: InChI=1S/C20H28N6O/c1-2-3-4-19-23-9-16(24-19)13-25-11-15-5-6-17(25)14-26(12-15)20(27)18-10-21-7-8-22-18/h7-10,15,17H,2-6,11-14H2,1H3,(H,23,24)/t15-,17-/m1/s1
• InChIKey: QIXDCHUSFLNVDT-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3394383
• LogD (pH = 7.4): 0.896862
• Log P: 1.0391623
• 摩尔折射率: 103.4303 cm^3
• 极化性: 39.87826 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.26
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6