(3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 569510
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: [C@@]12(CN(C(=O)C3(c4ccccc4)CCCC3)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c22-16(18(8-4-5-9-18)14-6-2-1-3-7-14)21-11-15-10-20-12-19(15,13-21)17(23)24/h1-3,6-7,15,20H,4-5,8-13H2,(H,23,24)/t15-,19-/m1/s1
• InChIKey: RWNROGHALDKYQE-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-phenylcyclopentyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4635453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8251417
• LogD (pH = 7.4): -0.82196146
• Log P: -0.82197803
• 摩尔折射率: 89.8314 cm^3
• 极化性: 35.33154 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3