(1R,5R)-6-(cyclobutylmethyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 604281
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: N1(c2nc(ncc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4/c1-13-18-8-7-17(19-13)21-11-15-5-6-16(12-21)20(10-15)9-14-3-2-4-14/h7-8,14-16H,2-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: JEJDDKGBAKFHJM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0884904
• LogD (pH = 7.4): 0.7540059
• Log P: 2.9521506
• 摩尔折射率: 86.5033 cm^3
• 极化性: 32.879704 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3