3-[(dimethylamino)methyl]-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 782054
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C13H20N4O2/c1-10-6-15-11(7-14-10)12(18)17-5-4-13(19,9-17)8-16(2)3/h6-7,19H,4-5,8-9H2,1-3H3
• InChIKey: YUXUGMMGRVTGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6423903
• LogD (pH = 7.4): -3.0444767
• Log P: -1.446373
• 摩尔折射率: 71.6031 cm^3
• 极化性: 27.478527 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -0.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3