(3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 460825
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H29N3O4/c1-13-7-21-17(14(2)18(13)24)10-22-8-15-9-23(16-3-5-27-6-4-16)12-20(15,11-22)19(25)26/h7,15-16H,3-6,8-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m0/s1
• InChIKey: PVTGFTPGNRZRMD-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-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: 2.6338959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5752914
• LogD (pH = 7.4): -2.6298366
• Log P: -2.588425
• 摩尔折射率: 103.5653 cm^3
• 极化性: 39.65825 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.62
• LOG S: -6.25
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4