(1S,4S)-2-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 757157
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: c1cnc(nc1)Sc1ccc(o1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H17N3OS/c1-6-16-15(17-7-1)20-14-5-4-13(19-14)10-18-9-11-2-3-12(18)8-11/h1,4-7,11-12H,2-3,8-10H2/t11-,12-/m0/s1
• InChIKey: XFCKFCGPTANNLC-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17687353
• LogD (pH = 7.4): 1.9510037
• Log P: 2.8097785
• 摩尔折射率: 80.0915 cm^3
• 极化性: 31.029865 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.53
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4