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

• ChemBase编号: 448034
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCOCC1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H28N2O4/c21-16(13-3-1-2-4-13)20-10-14-9-19(15-5-7-24-8-6-15)11-18(14,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t14-,18-/m0/s1
• InChIKey: RGQVAZJJKVMJRG-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4641578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4300911
• LogD (pH = 7.4): -2.4269
• Log P: -2.4269204
• 摩尔折射率: 89.0056 cm^3
• 极化性: 34.952408 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3