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

• ChemBase编号: 818532
• 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)CCCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)CCCc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c24-19(25)20-14-22(8-2-4-16-3-1-7-21-11-16)12-17(20)13-23(15-20)18-5-9-26-10-6-18/h1,3,7,11,17-18H,2,4-6,8-10,12-15H2,(H,24,25)/t17-,20-/m0/s1
• InChIKey: QBMRRHQLMOVUBW-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6380954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.987594
• LogD (pH = 7.4): -3.0771043
• Log P: -2.098602
• 摩尔折射率: 99.9449 cm^3
• 极化性: 39.051987 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.2
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6