(3aS,6aS)-2-(cyclopent-3-ene-1-carbonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 525051
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CC=CC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O)C1CC=CC1
• InChI: InChI=1S/C19H23N3O3/c23-17(15-3-1-2-4-15)22-11-16-10-21(9-14-5-7-20-8-6-14)12-19(16,13-22)18(24)25/h1-2,5-8,15-16H,3-4,9-13H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: FNMAIRHJHDLYFM-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopent-3-ene-1-carbonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopent-3-ene-1-carbonyl)-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopent-3-en-1-ylcarbonyl)-5-(pyridin-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.026543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2468092
• LogD (pH = 7.4): -2.251364
• Log P: -2.2432709
• 摩尔折射率: 94.1024 cm^3
• 极化性: 36.041443 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4