(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 581138
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C17H20N2O4/c1-10-7-16(21)23-15-6-11(2)14(8-13(10)15)18-17(22)19-5-3-4-12(19)9-20/h6-8,12,20H,3-5,9H2,1-2H3,(H,18,22)/t12-/m0/s1
• InChIKey: RPFCCACKCDDKNT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7231551
• LogD (pH = 7.4): 1.7231549
• Log P: 1.7231551
• 摩尔折射率: 87.7084 cm^3
• 极化性: 32.60568 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.37
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 2