3-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-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]-3'-yl]propanamide

• ChemBase编号: 213597
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(Cl)cc1C
• InChI: InChI=1S/C25H25ClN4O4/c1-13-11-15(26)12-16-21(13)28-24(34)25(16)20-19(17(29-25)7-8-18(27)31)22(32)30(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,29H,7-10H2,1H3,(H2,27,31)(H,28,34)/t17?,19-,20+,25?/m1/s1
• InChIKey: JUVLATIZOPKNKU-UIMQCXHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-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]-3'-yl]propanamide
• IUPAC传统名: 3-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 164269507
• PubChem CID: 16405129

理论计算性质

• Acid pKa: 12.568727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36331278
• LogD (pH = 7.4): 1.3551636
• Log P: 1.9374192
• 摩尔折射率: 126.9188 cm^3
• 极化性: 48.72223 Å^3
• 极化表面积: 121.6 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