N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 832505
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(=O)N(CCNC(=O)C(N2CCCC2)c2cnccc2)CCN1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C16H23N5O2/c22-15(18-6-10-21-11-7-19-16(21)23)14(20-8-1-2-9-20)13-4-3-5-17-12-13/h3-5,12,14H,1-2,6-11H2,(H,18,22)(H,19,23)
• InChIKey: NTMGAJBJVLZMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.561494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5937934
• LogD (pH = 7.4): -1.0663104
• Log P: -0.8264149
• 摩尔折射率: 86.4283 cm^3
• 极化性: 33.326412 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.33
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6