(3aS,6aS)-2-[2-(6-methylpyridin-2-yl)ethyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 694490
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CCN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15-3-2-4-17(21-15)5-8-22-11-16-12-23(18-6-9-26-10-7-18)14-20(16,13-22)19(24)25/h2-4,16,18H,5-14H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: PZVGQOAPWMYYJH-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5142672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.682576
• LogD (pH = 7.4): -2.918904
• Log P: -2.3754888
• 摩尔折射率: 99.3576 cm^3
• 极化性: 38.976276 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.13
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5