(1R,2S,6R,7S)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 665051
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H25N3/c1-2-17-18-8-7-14(19-17)9-20-10-15-12-3-4-13(6-5-12)16(15)11-20/h7-8,12-13,15-16H,2-6,9-11H2,1H3/t12-,13+,15-,16+
• InChIKey: FCXWMKHXSQYEDW-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[(2-ethylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-ethyl-4-pyrimidinyl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13658747
• LogD (pH = 7.4): 1.6049747
• Log P: 2.9471302
• 摩尔折射率: 81.1731 cm^3
• 极化性: 31.748688 Å^3
• 极化表面积: 29.02 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: 2.42
• LOG S: -2.24
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3