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

• ChemBase编号: 494162
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(o3)CC)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C15H21N3O4/c1-4-11-16-9(2)12(22-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: UPMOMUCFFNMIGP-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.236076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3869765
• LogD (pH = 7.4): -3.3897915
• Log P: -3.3857703
• 摩尔折射率: 78.8454 cm^3
• 极化性: 29.951643 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3