(1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 314030
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C15H22N4O/c1-4-17-15(18-5-1)20-11-2-6-19(7-3-11)10-14-12-8-16-9-13(12)14/h1,4-5,11-14,16H,2-3,6-10H2/t12-,13+,14+
• InChIKey: DWAFYFQZYQSIKA-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4688253
• LogD (pH = 7.4): -4.8924475
• Log P: 0.079097696
• 摩尔折射率: 77.496 cm^3
• 极化性: 30.347307 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.69
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4