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

• ChemBase编号: 649735
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H26N4O2/c24-18(15-9-20-19(21-10-15)22-5-7-25-8-6-22)23-11-16-13-1-2-14(4-3-13)17(16)12-23/h9-10,13-14,16-17H,1-8,11-12H2/t13-,14+,16-,17+
• InChIKey: WTCRLTBGRWGBQW-MDBPOYHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5874743
• LogD (pH = 7.4): 1.5875235
• Log P: 1.5875242
• 摩尔折射率: 96.2222 cm^3
• 极化性: 36.0968 Å^3
• 极化表面积: 58.56 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: 1.69
• LOG S: -3.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2