8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 409631
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C15H23N5O/c1-18-14(11-2-3-11)12(8-17-18)9-19-6-7-20-5-4-16-15(21)13(20)10-19/h8,11,13H,2-7,9-10H2,1H3,(H,16,21)
• InChIKey: YTQPSKCFCFLQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.086937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.332621
• LogD (pH = 7.4): -0.66004443
• Log P: -0.25189903
• 摩尔折射率: 92.4771 cm^3
• 极化性: 31.154524 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3