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

• ChemBase编号: 217186
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)CC(=O)N)OC
• InChI: InChI=1S/C23H26N4O5/c1-12-5-4-6-15-20(12)26-22(30)23(15)16(9-13(27-23)10-19(24)28)21(29)25-17-11-14(31-2)7-8-18(17)32-3/h4-8,11,13,16,27H,9-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)/t13-,16-,23+/m1/s1
• InChIKey: BPCRMQYWRUOQLN-SVLHDBBDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273096
• PubChem CID: 16407293

理论计算性质

• Acid pKa: 11.948091
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0259824
• LogD (pH = 7.4): 0.66411793
• Log P: 1.143199
• 摩尔折射率: 119.4681 cm^3
• 极化性: 45.161755 Å^3
• 极化表面积: 131.78 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