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

• ChemBase编号: 671353
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(Cl)cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c19-16-7-20-4-1-13(16)8-21-9-14-10-22(15-2-5-25-6-3-15)12-18(14,11-21)17(23)24/h1,4,7,14-15H,2-3,5-6,8-12H2,(H,23,24)/t14-,18-/m0/s1
• InChIKey: PLEBRDSYYZFQJF-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.36652 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
• Acid pKa: 2.528551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4110723
• LogD (pH = 7.4): -2.2864046
• Log P: -2.2145739
• 摩尔折射率: 95.3937 cm^3

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.4