(3aS,6aS)-2-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 330540
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-13-7-16(24-19-13)10-20-8-14-9-21(15-5-3-2-4-6-15)12-18(14,11-20)17(22)23/h7,14-15H,2-6,8-12H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: FTOIEQYPJVIZCE-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9932182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.897445
• LogD (pH = 7.4): -1.5030869
• Log P: -1.3484404
• 摩尔折射率: 91.1955 cm^3
• 极化性: 35.25336 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4