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

• ChemBase编号: 445566
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-16-8-17-19(27)23-7-6-22(13-18(23)20(28)24(17)12-16)10-14-9-21-25(11-14)15-4-2-1-3-5-15/h1-5,9,11,16-18,26H,6-8,10,12-13H2/t16-,17+,18-/m1/s1
• InChIKey: WIJDCVHBOLRXBX-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-[(1-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-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-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): -1.3189435
• LogD (pH = 7.4): -0.4598142
• Log P: -0.42379072
• 摩尔折射率: 102.7743 cm^3
• 极化性: 40.05246 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: 1.08
• LOG S: -0.29
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3