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

• ChemBase编号: 572011
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1(C(=O)c2c(ncnc2)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)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H22F2N4O/c1-12-17(9-24-11-25-12)21(28)27-10-18(14-6-15(22)8-16(23)7-14)20-19(27)13-2-4-26(20)5-3-13/h6-9,11,13,18-20H,2-5,10H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: NKCCREHWTPLZED-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(4-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(4-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(4-methylpyrimidin-5-yl)carbonyl]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): 0.28781956
• LogD (pH = 7.4): 1.5821629
• Log P: 1.7014803
• 摩尔折射率: 101.6667 cm^3
• 极化性: 38.030308 Å^3
• 极化表面积: 49.33 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: 1.56
• LOG S: -3.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2