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

• ChemBase编号: 458080
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H23ClN2O4/c19-15-6-5-14(25-15)9-20-7-13-8-21(11-18(13,10-20)17(23)24)16(22)12-3-1-2-4-12/h5-6,12-13H,1-4,7-11H2,(H,23,24)/t13-,18-/m0/s1
• InChIKey: JODDDNTYNAAFNS-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6358573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2604972
• LogD (pH = 7.4): -1.3176252
• Log P: -1.2589985
• 摩尔折射率: 92.3395 cm^3
• 极化性: 36.084064 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4