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

• ChemBase编号: 216062
• 分子式: C23H25ClN4O4
• 平均质量: 456.922
• 单一同位素质量: 456.15643298
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)CCC(=O)N)Cl
• InChI: InChI=1S/C23H25ClN4O4/c1-12-3-6-17-15(9-12)23(22(31)27-17)16(11-14(28-23)5-8-20(25)29)21(30)26-18-10-13(24)4-7-19(18)32-2/h3-4,6-7,9-10,14,16,28H,5,8,11H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t14-,16+,23-/m0/s1
• InChIKey: NZDNDSAEKAZKPV-UIMAMFOWSA-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-methyl-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-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271972
• PubChem CID: 16406528

理论计算性质

• Acid pKa: 12.021968
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.48740005
• LogD (pH = 7.4): 1.2266159
• Log P: 2.193576
• 摩尔折射率: 122.5647 cm^3
• 极化性: 46.356728 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