(3'aS,6'aR)-5'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 209906
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C27H29N3O4/c31-18-13-11-16(12-14-18)15-21-22-23(25(33)30(24(22)32)17-7-3-1-2-4-8-17)27(29-21)19-9-5-6-10-20(19)28-26(27)34/h5-6,9-14,17,21-23,29,31H,1-4,7-8,15H2,(H,28,34)/t21?,22-,23+,27?/m1/s1
• InChIKey: IAJSDOKKVFCKFT-FPAXGFGJSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-5'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164265816
• PubChem CID: 16403022

理论计算性质

• Acid pKa: 9.520649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0565046
• LogD (pH = 7.4): 2.787445
• Log P: 3.3954506
• 摩尔折射率: 127.3077 cm^3
• 极化性: 49.2392 Å^3
• 极化表面积: 98.74 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