8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 394041
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H28N4O3/c1-2-16-14(12-21-6-3-4-7-21)11-17(26-16)19(25)23-10-9-22-8-5-20-18(24)15(22)13-23/h11,15H,2-10,12-13H2,1H3,(H,20,24)
• InChIKey: JQRZFNVQDXGJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.397955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.428197
• LogD (pH = 7.4): -0.6248895
• Log P: 0.18303052
• 摩尔折射率: 99.708 cm^3
• 极化性: 37.840153 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 4