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

• ChemBase编号: 216236
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)C(C)C)OC
• InChI: InChI=1S/C23H27N3O4/c1-13(2)18-12-16(21(27)24-19-11-14(29-3)9-10-20(19)30-4)23(26-18)15-7-5-6-8-17(15)25-22(23)28/h5-11,13,16,18,26H,12H2,1-4H3,(H,24,27)(H,25,28)/t16-,18-,23+/m1/s1
• InChIKey: RFBLYERDCPOBQR-UQNRQAKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272146
• PubChem CID: 8015938

理论计算性质

• Acid pKa: 11.923127
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09841717
• LogD (pH = 7.4): 1.7383246
• Log P: 2.9660273
• 摩尔折射率: 115.5649 cm^3
• 极化性: 43.99406 Å^3
• 极化表面积: 88.69 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: Derivatives & analogs of Natural Compounds