(3aS,6aS)-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-5-pentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 491235
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C(=O)c3cc(=O)[nH]c(c3)CC)C1)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(CC)[nH]c(=O)c1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-3-5-6-7-22-10-15-11-23(13-20(15,12-22)19(26)27)18(25)14-8-16(4-2)21-17(24)9-14/h8-9,15H,3-7,10-13H2,1-2H3,(H,21,24)(H,26,27)/t15-,20-/m0/s1
• InChIKey: BGZVTZWRSHXRAP-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-5-pentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-5-pentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-5-pentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.375438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8911554
• LogD (pH = 7.4): -1.8891852
• Log P: -1.8888154
• 摩尔折射率: 104.1474 cm^3
• 极化性: 39.384007 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 7