(1R,2R,6S,7S)-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 618628
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H21FN4O2/c17-12-7-18-16(19-15(12)20-3-5-22-6-4-20)21-8-10-11(9-21)14-2-1-13(10)23-14/h7,10-11,13-14H,1-6,8-9H2/t10-,11+,13+,14-
• InChIKey: BPXJKKJOUZRSMQ-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.383202
• LogD (pH = 7.4): 1.4941709
• Log P: 1.4958028
• 摩尔折射率: 84.6452 cm^3
• 极化性: 31.153095 Å^3
• 极化表面积: 50.72 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: 1.75
• LOG S: -3.03
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2