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

• ChemBase编号: 358945
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(nccc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1cccnc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-15(3-2-6-20-14)9-21-10-16-11-22(17-4-7-25-8-5-17)13-19(16,12-21)18(23)24/h2-3,6,16-17H,4-5,7-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: CQPKXHLJVKGODP-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5623357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8439703
• LogD (pH = 7.4): -3.1422827
• Log P: -2.69337
• 摩尔折射率: 95.1804 cm^3
• 极化性: 37.210354 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.62
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4