{[(1R,5S,6S)-3-[(2-ethylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 585212
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C15H24N4/c1-4-15-16-6-5-11(17-15)7-19-9-13-12(8-18(2)3)14(13)10-19/h5-6,12-14H,4,7-10H2,1-3H3/t12-,13-,14+
• InChIKey: IDRSAOKZANJTOM-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(2-ethylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[(2-ethylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: ({(1R*,5S*,6r)-3-[(2-ethylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3483424
• LogD (pH = 7.4): -1.5571618
• Log P: 1.2081202
• 摩尔折射率: 78.2022 cm^3
• 极化性: 30.318136 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -0.01
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5