methyl 5-oxo-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}pentanoate

• ChemBase编号: 623824
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H30N2O4/c1-24-18(23)8-4-7-16(21)20-13-5-6-15(14-20)9-10-17(22)19-11-2-3-12-19/h15H,2-14H2,1H3
• InChIKey: XSBZZJPVCOUHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 5-oxo-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}pentanoate
• 别名: methyl 5-oxo-5-{3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}pentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6628302
• LogD (pH = 7.4): 0.66283077
• Log P: 0.66283077
• 摩尔折射率: 91.1603 cm^3
• 极化性: 35.643524 Å^3
• 极化表面积: 66.92 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: 0.26
• LOG S: -2.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7