1-[2-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 350612
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCCCC1CCN1CCCC1=O)C)CC
• InChI: InChI=1S/C22H35N3O3/c1-4-23(5-2)16-19-15-20(17(3)28-19)22(27)25-13-7-6-9-18(25)11-14-24-12-8-10-21(24)26/h15,18H,4-14,16H2,1-3H3
• InChIKey: UDEXSMOVPZDROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9730745
• LogD (pH = 7.4): 0.80060005
• Log P: 1.6286937
• 摩尔折射率: 112.3735 cm^3
• 极化性: 42.542133 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.88
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 8