(3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-6,7-dimethyl-5'-(2-phenylethyl)-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: 211676
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccc(cc2)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C30H29N3O4/c1-17-8-13-22-26(18(17)2)31-29(37)30(22)25-24(23(32-30)16-20-9-11-21(34)12-10-20)27(35)33(28(25)36)15-14-19-6-4-3-5-7-19/h3-13,23-25,32,34H,14-16H2,1-2H3,(H,31,37)/t23?,24-,25+,30?/m1/s1
• InChIKey: RDYSRHQUYXPDQM-VSSSQIRHSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-6,7-dimethyl-5'-(2-phenylethyl)-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)-3'-[(4-hydroxyphenyl)methyl]-6,7-dimethyl-5'-(2-phenylethyl)-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: 164267586
• PubChem CID: 16404005

理论计算性质

• Acid pKa: 9.523556
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7977347
• LogD (pH = 7.4): 3.5261273
• Log P: 4.183656
• 摩尔折射率: 141.1425 cm^3
• 极化性: 53.87658 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 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