2-methyl-4-(5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol

• ChemBase编号: 528146
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,23)7-6-15-4-5-16(24-15)17(22)21-11-10-20-9-8-19(3)12-14(20)13-21/h4-5,14,23H,8-13H2,1-3H3
• InChIKey: YYWAPJIVSUTEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-2-furyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8350747
• LogD (pH = 7.4): -0.1123306
• Log P: 0.40913814
• 摩尔折射率: 90.4734 cm^3
• 极化性: 35.102795 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.12
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3