5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 837924
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-23-21-24-10-15(11-25-21)20(28)27-12-17(13-2-4-16(22)5-3-13)19-18(27)14-6-8-26(19)9-7-14/h2-5,10-11,14,17-19H,6-9,12H2,1H3,(H,23,24,25)/t17-,18+,19+/m0/s1
• InChIKey: CFIYXIRQBISGTL-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.813765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7542025
• LogD (pH = 7.4): 0.9888786
• Log P: 1.5789723
• 摩尔折射率: 106.9986 cm^3
• 极化性: 39.54161 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3