(2R,3R,6R)-3-(4-fluorophenyl)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 404735
• 分子式: C21H25FN4S
• 平均质量: 384.5134032
• 单一同位素质量: 384.17839604
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4S/c1-27-21-23-10-14(11-24-21)12-26-13-18(15-2-4-17(22)5-3-15)20-19(26)16-6-8-25(20)9-7-16/h2-5,10-11,16,18-20H,6-9,12-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: RUOYIKSLVDHFJO-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-{[2-(methylthio)pyrimidin-5-yl]methyl}octahydro-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): 0.06106669
• LogD (pH = 7.4): 1.7293824
• Log P: 3.3778157
• 摩尔折射率: 109.2346 cm^3
• 极化性: 41.89967 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.15
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4