(1S,6R)-9-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 584690
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1([C@@H]2CC[C@H]1CNCC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: c1cnn(c1)Cc1ccc(cc1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H24N4/c1-9-20-21(11-1)13-15-2-4-16(5-3-15)14-22-17-6-7-18(22)12-19-10-8-17/h1-5,9,11,17-19H,6-8,10,12-14H2/t17-,18+/m1/s1
• InChIKey: MVOVFKMNLNWIJA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2968307
• LogD (pH = 7.4): -1.1684213
• Log P: 2.1163387
• 摩尔折射率: 100.6189 cm^3
• 极化性: 34.835754 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: 2.07
• LOG S: -2.12
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4