(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-(1-hydroxyethyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 220268
• 分子式: C22H24FN3O5
• 平均质量: 429.4414632
• 单一同位素质量: 429.1699991
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2)F
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(F)cc1)C(O)C)OC
• InChI: InChI=1S/C22H24FN3O5/c1-11(27)17-10-15(20(28)24-18-9-13(30-2)5-7-19(18)31-3)22(26-17)14-8-12(23)4-6-16(14)25-21(22)29/h4-9,11,15,17,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t11?,15-,17-,22+/m1/s1
• InChIKey: VDTPQSMPHAKDCF-XUJLVCBFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-(1-hydroxyethyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-(1-hydroxyethyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164276178
• PubChem CID: 17572091

理论计算性质

• Acid pKa: 11.959697
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5321608
• LogD (pH = 7.4): 1.1448553
• Log P: 1.5908991
• 摩尔折射率: 112.7482 cm^3
• 极化性: 42.513245 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds