(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 727068
• 分子式: C21H24F2N4
• 平均质量: 370.4388664
• 单一同位素质量: 370.19690323
• SMILES: N1(c2c(c(ncn2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H24F2N4/c1-12-13(2)24-11-25-21(12)27-10-18(15-7-16(22)9-17(23)8-15)20-19(27)14-3-5-26(20)6-4-14/h7-9,11,14,18-20H,3-6,10H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: KVQDIWWJPNARPE-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(5,6-dimethylpyrimidin-4-yl)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): 1.2160367
• LogD (pH = 7.4): 3.168792
• Log P: 3.6194108
• 摩尔折射率: 102.5782 cm^3
• 极化性: 37.970833 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: 3.56
• LOG S: -3.93
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2