(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 655143
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)CCc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C19H23N3O4/c23-16(6-5-13-2-1-7-20-8-13)21-10-15-17(24)22(9-14-3-4-14)12-19(15,11-21)18(25)26/h1-2,7-8,14-15H,3-6,9-12H2,(H,25,26)/t15-,19-/m0/s1
• InChIKey: DMSOZJMZMWATPV-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyridin-3-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-(3-pyridin-3-ylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9248757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5872461
• LogD (pH = 7.4): -3.20366
• Log P: -1.0520555
• 摩尔折射率: 92.7101 cm^3
• 极化性: 36.020164 Å^3
• 极化表面积: 90.81 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: 0.73
• LOG S: -1.13
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6