3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-5,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase编号: 210899
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(OC)cccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C26H28N4O5/c1-13-10-14(2)22-16(11-13)26(25(34)28-22)21-20(17(29-26)8-9-19(27)31)23(32)30(24(21)33)12-15-6-4-5-7-18(15)35-3/h4-7,10-11,17,20-21,29H,8-9,12H2,1-3H3,(H2,27,31)(H,28,34)/t17?,20-,21+,26?/m1/s1
• InChIKey: LMJXVWGYBDCADS-VGMWFXCVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-5,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC传统名: 3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-5,7-dimethyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

登记号

• PubChem SID: 164266809
• PubChem CID: 16403546

理论计算性质

• Acid pKa: 12.84094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0544739
• LogD (pH = 7.4): 0.67933106
• Log P: 1.4004635
• 摩尔折射率: 128.8634 cm^3
• 极化性: 49.2824 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 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