(2'S,3R,7'aS)-N-(5-chloro-2-methoxyphenyl)-5-methyl-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase编号: 216060
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(C)cc1)CCC2)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-13-5-7-18-16(10-13)23(22(29)26-18)17(12-15-4-3-9-27(15)23)21(28)25-19-11-14(24)6-8-20(19)30-2/h5-8,10-11,15,17H,3-4,9,12H2,1-2H3,(H,25,28)(H,26,29)/t15-,17+,23-/m0/s1
• InChIKey: RAWQGBKYACVZPD-JCEJCQQGSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,7'aS)-N-(5-chloro-2-methoxyphenyl)-5-methyl-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
• IUPAC传统名: (2'S,3R,7'aS)-N-(5-chloro-2-methoxyphenyl)-5-methyl-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide

登记号

• PubChem SID: 164271970
• PubChem CID: 16406526

理论计算性质

• Acid pKa: 12.0201025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3334894
• LogD (pH = 7.4): 3.0957768
• Log P: 3.7857068
• 摩尔折射率: 118.0392 cm^3
• 极化性: 44.3843 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 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