8-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 486822
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)[nH]nc2c1CCCC2
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H21N5O2/c21-14-12-9-20(8-7-19(12)6-5-16-14)15(22)13-10-3-1-2-4-11(10)17-18-13/h12H,1-9H2,(H,16,21)(H,17,18)
• InChIKey: YVUDJVMMPSSOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 11.321359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4505114
• LogD (pH = 7.4): -0.39691836
• Log P: -0.3961388
• 摩尔折射率: 82.183 cm^3
• 极化性: 30.684164 Å^3
• 极化表面积: 81.33 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: 0.54
• LOG S: -1.87
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1