(3aR,6aR)-2-(2-cyclopentylacetyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 776852
• 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)CC1CCCC1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O4/c1-23-7-6-18-9-14-10-19(12-17(14,11-18)16(21)22)15(20)8-13-4-2-3-5-13/h13-14H,2-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: AEKNWDLUNCYITM-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5238247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.248573
• LogD (pH = 7.4): -2.2491782
• Log P: -2.2461078
• 摩尔折射率: 86.1487 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: 1.37
• LOG S: -2.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6