(3R,3'S,5'S)-5'-(2-carbamoylethyl)-N-(5-chloro-2-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216034
• 分子式: C24H27ClN4O4
• 平均质量: 470.94858
• 单一同位素质量: 470.17208304
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CCC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)CCC(=O)N)Cl
• InChI: InChI=1S/C24H27ClN4O4/c1-12-8-13(2)21-16(9-12)24(23(32)28-21)17(11-15(29-24)5-7-20(26)30)22(31)27-18-10-14(25)4-6-19(18)33-3/h4,6,8-10,15,17,29H,5,7,11H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t15-,17+,24-/m0/s1
• InChIKey: MRZIAJXGUANQOF-ICKUNSISSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271944
• PubChem CID: 16406507

理论计算性质

• Acid pKa: 12.041253
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.002351403
• LogD (pH = 7.4): 1.7106072
• Log P: 2.7069974
• 摩尔折射率: 127.6059 cm^3
• 极化性: 48.116413 Å^3
• 极化表面积: 122.55 Å^2
• 可自由旋转的化学键: 6
• 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