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

• ChemBase编号: 680324
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CC1CC(NC(C1)(C)C)(C)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CC1CC(C)(C)NC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C19H33N3O3/c1-17(2)7-13(8-18(3,4)20-17)6-15(23)22-10-14-9-21(5)11-19(14,12-22)16(24)25/h13-14,20H,6-12H2,1-5H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: IHHQTJFJIQQKSM-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0107408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.457228
• LogD (pH = 7.4): -4.068419
• Log P: -2.3126526
• 摩尔折射率: 97.0496 cm^3
• 极化性: 38.320427 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3