(3aR,6aR)-2-cyclopentyl-5-[(6-ethoxypyridin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 474042
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cnc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-2-26-18-8-7-15(9-21-18)10-22-11-16-12-23(17-5-3-4-6-17)14-20(16,13-22)19(24)25/h7-9,16-17H,2-6,10-14H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: PAKBPALTOMOCGY-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3879755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.237847
• LogD (pH = 7.4): -0.80637115
• Log P: -0.6338504
• 摩尔折射率: 100.0519 cm^3
• 极化性: 39.112194 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.29
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6