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

• ChemBase编号: 533217
• 分子式: C20H22ClN5O3
• 平均质量: 415.87338
• 单一同位素质量: 415.14111727
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cn(nc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN5O3/c21-15-3-1-2-4-16(15)26-10-13(8-22-26)9-23-5-6-24-18(12-23)20(29)25-11-14(27)7-17(25)19(24)28/h1-4,8,10,14,17-18,27H,5-7,9,11-12H2/t14-,17+,18-/m1/s1
• InChIKey: KQLUQXGYIMTDCR-FHLIZLRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-{[1-(2-chlorophenyl)-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-(2-chlorophenyl)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-(2-chlorophenyl)-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): -0.6743667
• LogD (pH = 7.4): 0.14778146
• Log P: 0.18025395
• 摩尔折射率: 107.5791 cm^3
• 极化性: 41.966934 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: 2.0
• LOG S: -0.78
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3