(3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216052
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)C(O)C
• InChI: InChI=1S/C22H25N3O4/c1-12-4-9-18-16(10-12)22(21(28)24-18)17(11-19(25-22)13(2)26)20(27)23-14-5-7-15(29-3)8-6-14/h4-10,13,17,19,25-26H,11H2,1-3H3,(H,23,27)(H,24,28)/t13?,17-,19-,22+/m1/s1
• InChIKey: BFXYJHATFXQDDP-COPDSFSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271962
• PubChem CID: 16406520

理论计算性质

• Acid pKa: 12.733507
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.2449731
• LogD (pH = 7.4): 1.4822824
• Log P: 2.1192899
• 摩尔折射率: 111.1098 cm^3
• 极化性: 42.021965 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 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