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

• ChemBase编号: 406455
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H34N4/c1-4-5-6-20-21-11-18(22-20)14-23-12-17-7-8-19(15-23)24(13-17)10-9-16(2)3/h9,11,17,19H,4-8,10,12-15H2,1-3H3,(H,21,22)/t17-,19+/m0/s1
• InChIKey: JPIYOMNVOZKDJS-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44785213
• LogD (pH = 7.4): 2.2548141
• Log P: 3.3688343
• 摩尔折射率: 102.2926 cm^3
• 极化性: 39.75131 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.1
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7