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

• ChemBase编号: 216122
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)CC(C)C)Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-13(2)8-17-12-19(23(30)27-20-11-16(26)6-7-21(20)32-5)25(29-17)18-10-14(3)9-15(4)22(18)28-24(25)31/h6-7,9-11,13,17,19,29H,8,12H2,1-5H3,(H,27,30)(H,28,31)/t17-,19+,25-/m0/s1
• InChIKey: YPDTVIRAQMJPKU-MVIPISOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272032
• PubChem CID: 16406571

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.269743
• LogD (pH = 7.4): 3.9192417
• Log P: 5.121201
• 摩尔折射率: 128.6669 cm^3
• 极化性: 48.70816 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
• Acid pKa: 12.0413685

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds