8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenyl-4H-chromen-4-one

• ChemBase编号: 218889
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c12c(C(=O)N3[C@H](CO)CCC3)cccc2c(=O)c(c(o1)c1ccccc1)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C22H21NO4/c1-14-19(25)17-10-5-11-18(22(26)23-12-6-9-16(23)13-24)21(17)27-20(14)15-7-3-2-4-8-15/h2-5,7-8,10-11,16,24H,6,9,12-13H2,1H3/t16-/m0/s1
• InChIKey: YRSXBHJPHSJTJR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 8-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one

登记号

• PubChem SID: 164274799
• PubChem CID: 16408829

理论计算性质

• Acid pKa: 15.093876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4363902
• LogD (pH = 7.4): 2.4363906
• Log P: 2.4363906
• 摩尔折射率: 103.7036 cm^3
• 极化性: 39.03996 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds