N-[(1-benzylpyrrolidin-3-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 316929
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-15-8-17(24-12-16(15)22)18(23)19-9-14-6-7-20(11-14)10-13-4-2-1-3-5-13/h1-5,8,12,14,22H,6-7,9-11H2,(H,19,23)
• InChIKey: VDPVNFPVXSZGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.266457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6414307
• LogD (pH = 7.4): 0.10987592
• Log P: 0.87690246
• 摩尔折射率: 92.109 cm^3
• 极化性: 34.615467 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.11
• LOG S: -3.0
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5