3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid

• ChemBase编号: 356821
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(C(=O)N2C(CCC(=O)O)CCCC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCCC1CCC(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-2-17-15(14-21-10-5-6-11-21)13-18(26-17)20(25)22-12-4-3-7-16(22)8-9-19(23)24/h13,16H,2-12,14H2,1H3,(H,23,24)
• InChIKey: WIVCBCVSMOVJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid
• IUPAC传统名: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}propanoic acid
• 别名: 3-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9760578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41192618
• LogD (pH = 7.4): -0.46184814
• Log P: -0.40649188
• 摩尔折射率: 100.4293 cm^3
• 极化性: 38.186726 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7