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

• ChemBase编号: 460927
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O)C
• InChI: InChI=1S/C17H25N5O3/c1-3-20-8-12(11(2)18-20)7-19-4-5-21-15(10-19)17(25)22-9-13(23)6-14(22)16(21)24/h8,13-15,23H,3-7,9-10H2,1-2H3/t13-,14+,15-/m1/s1
• InChIKey: JXGQWNNJCADKDO-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-[(1-ethyl-3-methyl-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-ethyl-3-methylpyrazol-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-ethyl-3-methyl-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): -2.610044
• LogD (pH = 7.4): -1.6422
• Log P: -1.5935711
• 摩尔折射率: 102.6561 cm^3
• 极化性: 35.201084 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: -0.11
• LOG S: 0.64
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2