(2R,3R,6R)-3-(4-fluorophenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 723347
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: N1(C(=O)c2n[nH]c3c2CCCC3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C23H27FN4O/c24-16-7-5-14(6-8-16)18-13-28(21-15-9-11-27(12-10-15)22(18)21)23(29)20-17-3-1-2-4-19(17)25-26-20/h5-8,15,18,21-22H,1-4,9-13H2,(H,25,26)/t18-,21+,22+/m0/s1
• InChIKey: HSGQLORFWCGVEZ-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.6
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.9352644
• LogD (pH = 7.4): 2.6760347
• Log P: 3.2573009
• 摩尔折射率: 111.0236 cm^3
• 极化性: 41.633495 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.932834
• 质子受体: 3
• 质子供体: 1