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

• ChemBase编号: 462674
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)Cn1c(=O)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)Cn1ccccc1=O
• InChI: InChI=1S/C18H21N3O5/c22-14-3-1-2-6-19(14)9-15(23)20-8-13-16(24)21(7-12-4-5-12)11-18(13,10-20)17(25)26/h1-3,6,12-13H,4-5,7-11H2,(H,25,26)/t13-,18-/m0/s1
• InChIKey: YLMOCGNSUSXENC-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.051267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7234902
• LogD (pH = 7.4): -4.392092
• Log P: -1.2631608
• 摩尔折射率: 91.927 cm^3
• 极化性: 34.757042 Å^3
• 极化表面积: 98.23 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: -0.24
• LOG S: -2.92
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 5