ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-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]-5'-yl]benzoate

• ChemBase编号: 210055
• 分子式: C25H23ClN4O6
• 平均质量: 510.92632
• 单一同位素质量: 510.13061216
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C25H23ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19,29H,3,10H2,1-2H3,(H2,27,31)(H,28,35)/t16?,18-,19+,25?/m1/s1
• InChIKey: VTGHXFNCEBBMSE-SQYATEMZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265965
• PubChem CID: 16403093

理论计算性质

• Acid pKa: 11.50153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.12125903
• LogD (pH = 7.4): 1.4069779
• Log P: 1.6538671
• 摩尔折射率: 129.3477 cm^3
• 极化性: 49.529175 Å^3
• 极化表面积: 147.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds