(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-fluoropyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 498524
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21FN4O2/c21-14-8-22-20(23-9-14)25-10-15(13-1-2-16-17(7-13)27-11-26-16)19-18(25)12-3-5-24(19)6-4-12/h1-2,7-9,12,15,18-19H,3-6,10-11H2/t15-,18+,19+/m0/s1
• InChIKey: SCOJXTAETIOLHA-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-fluoropyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-fluoropyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(5-fluoropyrimidin-2-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.065227054
• LogD (pH = 7.4): 1.7085203
• Log P: 2.5394793
• 摩尔折射率: 98.1285 cm^3
• 极化性: 37.273407 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: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.23
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2