8-(5-methyl-1H-indazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 725059
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C16H17N5O3/c1-9-2-3-11-10(6-9)14(19-18-11)16(24)20-4-5-21-12(8-20)15(23)17-7-13(21)22/h2-3,6,12H,4-5,7-8H2,1H3,(H,17,23)(H,18,19)
• InChIKey: LURHWDIMDWYPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1H-indazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-methyl-1H-indazole-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-methyl-1H-indazol-3-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.294579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6244192
• LogD (pH = 7.4): -0.6249426
• Log P: -0.6244122
• 摩尔折射率: 85.9251 cm^3
• 极化性: 33.138756 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.06
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1