1-(2-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 346565
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)18-13-17(15(3)25-18)20(24)22-11-7-16(8-12-22)6-10-21-9-4-5-19(21)23/h13-14,16H,4-12H2,1-3H3
• InChIKey: VBHWRRKHVXPBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5-isopropyl-2-methylfuran-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(5-isopropyl-2-methyl-3-furoyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0060205
• LogD (pH = 7.4): 2.0060208
• Log P: 2.0060208
• 摩尔折射率: 98.8518 cm^3
• 极化性: 37.26492 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5