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

• ChemBase编号: 854629
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)NCC)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-2-15-13(21)17-6-10-11(18)16(5-9-3-4-9)7-14(10,8-17)12(19)20/h9-10H,2-8H2,1H3,(H,15,21)(H,19,20)/t10-,14+/m0/s1
• InChIKey: NIOPODYBPJWDSW-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(ethylcarbamoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(ethylcarbamoyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-5-[(ethylamino)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2243137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.253795
• LogD (pH = 7.4): -3.974858
• Log P: -0.9580893
• 摩尔折射率: 73.8661 cm^3
• 极化性: 28.53025 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.87
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4