3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 394610
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(C(=O)NCC2CN(C/C(=C/CC)/C)CC2)c(cco1)C
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1occc1C)\C
• InChI: InChI=1S/C17H26N2O2/c1-4-5-13(2)11-19-8-6-15(12-19)10-18-17(20)16-14(3)7-9-21-16/h5,7,9,15H,4,6,8,10-12H2,1-3H3,(H,18,20)/b13-5+
• InChIKey: PLSDIMNUWXPBBU-WLRTZDKTSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• 别名: 3-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.55641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72456664
• LogD (pH = 7.4): 0.83319163
• Log P: 2.5114398
• 摩尔折射率: 86.7537 cm^3
• 极化性: 32.607346 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.16
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6