(3aR,6aR)-2-(ethylcarbamoyl)-5-(6-methylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 491731
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCC)CN(C2)c1nnc(cc1)C)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccc(nn1)C)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c1-3-16-14(23)20-7-11-6-19(8-15(11,9-20)13(21)22)12-5-4-10(2)17-18-12/h4-5,11H,3,6-9H2,1-2H3,(H,16,23)(H,21,22)/t11-,15-/m1/s1
• InChIKey: UYTAAJPITZZMLJ-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8188593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2347286
• LogD (pH = 7.4): -3.8381293
• Log P: -1.519471
• 摩尔折射率: 85.3608 cm^3
• 极化性: 31.366003 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.66
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3