N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide

• ChemBase编号: 430144
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)COCC1=O)CC(=O)NCC1CN(CC1)C1CCCC1
• Canonical SMILES: O=C(CN1C(=O)COCC1=O)NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C16H25N3O4/c20-14(9-19-15(21)10-23-11-16(19)22)17-7-12-5-6-18(8-12)13-3-1-2-4-13/h12-13H,1-11H2,(H,17,20)
• InChIKey: MLVURPYLZCYFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide
• 别名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.374729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4210815
• LogD (pH = 7.4): -3.5495222
• Log P: -0.9569829
• 摩尔折射率: 83.6088 cm^3
• 极化性: 32.79304 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5