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

• ChemBase编号: 686109
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H21FN4/c20-15-10-21-19(22-11-15)24-12-16(13-4-2-1-3-5-13)18-17(24)14-6-8-23(18)9-7-14/h1-5,10-11,14,16-18H,6-9,12H2/t16-,17+,18+/m0/s1
• InChIKey: RNFZLGGTLSJQQA-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07555487
• LogD (pH = 7.4): 1.6429564
• Log P: 2.9162457
• 摩尔折射率: 92.3616 cm^3
• 极化性: 34.76384 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2