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

• ChemBase编号: 771741
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(N4CCOCC4)nccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccnc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-20-9-13-10-22(12-18(13,11-20)17(24)25)16(23)14-3-2-4-19-15(14)21-5-7-26-8-6-21/h2-4,13H,5-12H2,1H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: SHANUXLYNRIMDD-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.892667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0547674
• LogD (pH = 7.4): -2.9416687
• Log P: -2.94181
• 摩尔折射率: 96.2591 cm^3
• 极化性: 36.127518 Å^3
• 极化表面积: 86.21 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: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.15
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 3