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

• ChemBase编号: 674499
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: n1(ncc(c1)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N4/c1-17-4-2-3-5-22(17)26-15-20(10-23-26)12-24-11-19-8-9-21(16-24)25(14-19)13-18-6-7-18/h2-5,10,15,18-19,21H,6-9,11-14,16H2,1H3/t19-,21+/m0/s1
• InChIKey: WEPGTWKXQXFOST-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-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): 0.109743774
• LogD (pH = 7.4): 2.1719759
• Log P: 3.7116654
• 摩尔折射率: 107.8171 cm^3
• 极化性: 42.182003 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: 3.34
• LOG S: -3.6
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5