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

• ChemBase编号: 216103
• 分子式: C23H25BrClN3O3
• 平均质量: 506.8199
• 单一同位素质量: 505.07678136
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)CC(C)C)Cl
• InChI: InChI=1S/C23H25BrClN3O3/c1-12(2)8-15-11-17(21(29)26-19-10-14(25)5-7-20(19)31-3)23(28-15)16-9-13(24)4-6-18(16)27-22(23)30/h4-7,9-10,12,15,17,28H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t15-,17+,23-/m0/s1
• InChIKey: NLTNHGAFDDAGFA-JCEJCQQGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272013
• PubChem CID: 16406554

理论计算性质

• Acid pKa: 11.954056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1262634
• LogD (pH = 7.4): 3.8251896
• Log P: 4.863111
• 摩尔折射率: 126.2073 cm^3
• 极化性: 47.97854 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds