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

• ChemBase编号: 844547
• 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)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(c1cncnc1C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c1-12-15(9-24-11-25-12)21(28)27-10-16(14-3-2-4-17(22)18(14)23)20-19(27)13-5-7-26(20)8-6-13/h2-4,9,11,13,16,19-20H,5-8,10H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: IFTRLBKAPALTEL-NSISKUIASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(4-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(4-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(2,3-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): 0.31419346
• LogD (pH = 7.4): 1.5886519
• Log P: 1.7014803
• 摩尔折射率: 101.6667 cm^3
• 极化性: 38.028114 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: 1.43
• LOG S: -3.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2