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

• ChemBase编号: 559517
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-2-18-16(15-22-9-3-4-10-22)14-19(27-18)21(26)23-12-7-17(8-13-23)24-11-5-6-20(24)25/h14,17H,2-13,15H2,1H3
• InChIKey: QOLGUSLJXWQWGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6993
• LogD (pH = 7.4): 0.073687814
• Log P: 0.88146627
• 摩尔折射率: 105.6957 cm^3
• 极化性: 39.982895 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5