(1S,5R)-3-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543403
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(ncc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1c(C)cccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H30N4/c1-3-10-24-14-18-8-9-20(24)16-23(12-18)13-19-11-22-25(15-19)21-7-5-4-6-17(21)2/h4-7,11,15,18,20H,3,8-10,12-14,16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: YXUMSQMVROIVMW-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.109817326
• LogD (pH = 7.4): 2.1550152
• Log P: 3.8104186
• 摩尔折射率: 105.1477 cm^3
• 极化性: 41.07555 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.51
• LOG S: -3.66
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5