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

• ChemBase编号: 555465
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(Cc1c(nn(c1)C)c1ccccc1)C3
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C21H25N5O3/c1-23-10-15(19(22-23)14-5-3-2-4-6-14)11-24-7-8-25-18(13-24)21(29)26-12-16(27)9-17(26)20(25)28/h2-6,10,16-18,27H,7-9,11-13H2,1H3/t16-,17+,18-/m1/s1
• InChIKey: OYFXAHKYVJUNMB-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-11-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]octahydro-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): -1.5959277
• LogD (pH = 7.4): -0.20579776
• Log P: -0.048673477
• 摩尔折射率: 118.0802 cm^3
• 极化性: 42.478546 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: 0.94
• LOG S: -0.15
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3