8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 675254
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)cc(n2nnnc2)ccc1O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C15H17N7O3/c23-13-2-1-10(22-9-17-18-19-22)7-11(13)15(25)21-6-5-20-4-3-16-14(24)12(20)8-21/h1-2,7,9,12,23H,3-6,8H2,(H,16,24)
• InChIKey: WGOAJAFUOIIUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.627504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.613349
• LogD (pH = 7.4): -0.588125
• Log P: -0.56263506
• 摩尔折射率: 90.4755 cm^3
• 极化性: 33.366005 Å^3
• 极化表面积: 116.48 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: 7
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.53
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 2