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

• ChemBase编号: 488857
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CC1CCCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(9-15-3-1-2-4-15)23-12-17-11-22(10-16-5-7-21-8-6-16)13-20(17,14-23)19(25)26/h5-8,15,17H,1-4,9-14H2,(H,25,26)/t17-,20-/m1/s1
• InChIKey: VQBDWAKVXJPVRG-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.078901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6962881
• LogD (pH = 7.4): -1.700492
• Log P: -1.6925063
• 摩尔折射率: 97.5609 cm^3
• 极化性: 38.123222 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.89
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5