(3S,5R,9R)-11-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 695119
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O3/c21-14-2-1-3-15(6-14)26-10-13(8-22-26)9-23-4-5-24-18(12-23)20(29)25-11-16(27)7-17(25)19(24)28/h1-3,6,8,10,16-18,27H,4-5,7,9,11-12H2/t16-,17+,18-/m1/s1
• InChIKey: LNMZBWZDUXJZAN-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.139193
• LogD (pH = 7.4): -0.31385466
• Log P: -0.28108877
• 摩尔折射率: 102.9907 cm^3
• 极化性: 39.765766 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -0.64
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3