1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 527828
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCC1=O)CC1CC1
• InChI: InChI=1S/C16H26N2O3/c19-12-16(9-13-4-5-13)6-2-8-18(11-16)15(21)10-17-7-1-3-14(17)20/h13,19H,1-12H2
• InChIKey: LRARMQANVROUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.069961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21254125
• LogD (pH = 7.4): -0.21254124
• Log P: -0.21254124
• 摩尔折射率: 79.5896 cm^3
• 极化性: 31.078163 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.48
• LOG S: -1.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5