(3aS,6aS)-2-ethyl-1-oxo-5-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 533844
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1c(=O)[nH]c2c(c1)cccc2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc2ccccc2[nH]c1=O)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-2-22-11-19(18(25)26)10-21(9-14(19)17(22)24)8-13-7-12-5-3-4-6-15(12)20-16(13)23/h3-7,14H,2,8-11H2,1H3,(H,20,23)(H,25,26)/t14-,19-/m0/s1
• InChIKey: YXFQZWHCAWRMLH-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.06382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3568802
• LogD (pH = 7.4): -2.3599324
• Log P: -2.3561
• 摩尔折射率: 97.2292 cm^3
• 极化性: 36.393753 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4