8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 604814
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H20ClN5O2/c1-20-10-15(24)23-7-6-22(9-14(23)17(20)25)8-12-16-11(18)4-3-5-13(16)21(2)19-12/h3-5,14H,6-10H2,1-2H3
• InChIKey: HZRBQODSGCYFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(4-chloro-1-methylindazol-3-yl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.659552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21317674
• LogD (pH = 7.4): 0.1454205
• Log P: 0.15258914
• 摩尔折射率: 105.3221 cm^3
• 极化性: 37.35848 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2