(1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 527075
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(Cc2cnc(nc2)c2cc(ccc2)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4/c1-14-3-2-4-16(9-14)19-21-10-15(11-22-19)13-23-17-5-6-18(23)12-20-8-7-17/h2-4,9-11,17-18,20H,5-8,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: APVQTDLJLZBQHL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1348524
• LogD (pH = 7.4): -0.030923868
• Log P: 2.818786
• 摩尔折射率: 104.2195 cm^3
• 极化性: 36.950016 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.43
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3