methyl 2-[1-(1-cyclopentyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate

• ChemBase编号: 589981
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: N1(CC(C(=O)N(CC(=O)OC)C)CCC1=O)C1CCCC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C15H24N2O4/c1-16(10-14(19)21-2)15(20)11-7-8-13(18)17(9-11)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3
• InChIKey: IUQVGWPUPNUEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(1-cyclopentyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• IUPAC传统名: methyl 2-[1-(1-cyclopentyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• 别名: methyl N-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08627582
• LogD (pH = 7.4): 0.08627615
• Log P: 0.08627615
• 摩尔折射率: 76.724 cm^3
• 极化性: 30.147377 Å^3
• 极化表面积: 66.92 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: -1.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4