3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-(propan-2-yloxy)-2H-chromen-2-one

• ChemBase编号: 648496
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)c(=O)oc2c(c1)ccc(c2)OC(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc2ccc(cc2oc1=O)OC(C)C)N(C)C
• InChI: InChI=1S/C20H26N2O5/c1-12(2)26-16-6-5-13-7-17(20(25)27-18(13)9-16)19(24)22-10-14(21(3)4)8-15(22)11-23/h5-7,9,12,14-15,23H,8,10-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: NGDZAZDUDDAPNB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-(propan-2-yloxy)-2H-chromen-2-one
• IUPAC传统名: 3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-isopropoxychromen-2-one
• 别名: 3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-7-isopropoxy-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.090988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9115093
• LogD (pH = 7.4): -0.16013488
• Log P: 0.9632354
• 摩尔折射率: 101.4173 cm^3
• 极化性: 39.280304 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5