(3aS,6aS)-2-(cyclopentylmethyl)-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 691599
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)CN(C2)CC1CCCC1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O4/c1-23-7-6-15(20)19-10-14-9-18(8-13-4-2-3-5-13)11-17(14,12-19)16(21)22/h13-14H,2-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: PEHZXAJLLJZLEH-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5240674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3280232
• LogD (pH = 7.4): -2.324529
• Log P: -2.3244514
• 摩尔折射率: 86.2257 cm^3
• 极化性: 33.836414 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6