(3aS,6aS)-2-(6-ethyl-2-methylquinoline-4-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 618049
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12([C@H](CN(C(=O)c3c4c(nc(c3)C)ccc(c4)CC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-4-14-5-6-18-16(8-14)17(7-13(2)22-18)19(25)24-10-15-9-23(3)11-21(15,12-24)20(26)27/h5-8,15H,4,9-12H2,1-3H3,(H,26,27)/t15-,21-/m0/s1
• InChIKey: NXGCNRMXTVURLC-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-ethyl-2-methylquinoline-4-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(6-ethyl-2-methylquinoline-4-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(6-ethyl-2-methylquinolin-4-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7466447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9659749
• LogD (pH = 7.4): -0.9593043
• Log P: -0.9570807
• 摩尔折射率: 102.7544 cm^3
• 极化性: 40.456 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3