(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216078
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cc(C)cc1C)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C25H31N3O4S/c1-14-10-15(2)22-18(11-14)25(24(30)27-22)19(12-16(28-25)8-9-33-5)23(29)26-20-13-17(31-3)6-7-21(20)32-4/h6-7,10-11,13,16,19,28H,8-9,12H2,1-5H3,(H,26,29)(H,27,30)/t16-,19+,25-/m0/s1
• InChIKey: AIKVBGXCLPSXDK-WEVXLUSXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271988
• PubChem CID: 16406536

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.990071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0341139
• LogD (pH = 7.4): 2.7373796
• Log P: 3.7568033
• 摩尔折射率: 133.7404 cm^3
• 极化性: 50.58309 Å^3
• 极化表面积: 88.69 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds