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

• ChemBase编号: 216028
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)C(O)C)Cl
• InChI: InChI=1S/C21H22ClN3O4/c1-11(26)16-10-14(19(27)23-17-9-12(22)7-8-18(17)29-2)21(25-16)13-5-3-4-6-15(13)24-20(21)28/h3-9,11,14,16,25-26H,10H2,1-2H3,(H,23,27)(H,24,28)/t11?,14-,16-,21+/m1/s1
• InChIKey: QMLNGBPKBHKELV-VDJLNJHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271938
• PubChem CID: 16406502

理论计算性质

• Acid pKa: 11.96602
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.13401274
• LogD (pH = 7.4): 1.5907651
• Log P: 2.209913
• 摩尔折射率: 110.8734 cm^3
• 极化性: 42.155037 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