(3aS,6aS)-2-methyl-5-[(6-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 851823
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3c(nccc3)ccc1C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1c(C)ccc2c1cccn2)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-13-5-6-17-15(4-3-7-20-17)16(13)10-22-9-14-8-21(2)11-19(14,12-22)18(23)24/h3-7,14H,8-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: OROZCFTUSKHTHS-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5751007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3127904
• LogD (pH = 7.4): -1.5528153
• Log P: -0.93258655
• 摩尔折射率: 93.2328 cm^3
• 极化性: 37.39311 Å^3
• 极化表面积: 56.67 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: 2.01
• LOG S: -5.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3