(1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 460126
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H22N4O/c25-20(15-9-22-19(23-10-15)18-3-1-2-8-21-18)24-11-16-13-4-5-14(7-6-13)17(16)12-24/h1-3,8-10,13-14,16-17H,4-7,11-12H2/t13-,14+,16-,17+
• InChIKey: CFMDLXIJHOZERR-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.452563
• LogD (pH = 7.4): 2.4526002
• Log P: 2.4526007
• 摩尔折射率: 105.6553 cm^3
• 极化性: 36.992977 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2