(1S,5S)-3-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 759210
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(C[C@@H]2CN[C@H](C1)CC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: c1cnn(c1)Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H24N4/c1-8-20-22(9-1)13-16-4-2-15(3-5-16)11-21-12-17-6-7-18(14-21)19-10-17/h1-5,8-9,17-19H,6-7,10-14H2/t17-,18-/m0/s1
• InChIKey: KZYPFKQWHKLWRH-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.310242
• LogD (pH = 7.4): -0.4950905
• Log P: 2.1011336
• 摩尔折射率: 100.6935 cm^3
• 极化性: 34.83576 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.78
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4