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

• ChemBase编号: 458683
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1noc(c1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)17-7-15(20-26-17)10-21-8-14-9-22(16-3-5-25-6-4-16)12-19(14,11-21)18(23)24/h7,13-14,16H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: DIDLXXQXCKOVIT-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(oxan-4-yl)-5-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-isopropylisoxazol-3-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.727926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8851147
• LogD (pH = 7.4): -2.094766
• Log P: -2.0667367
• 摩尔折射率: 97.8109 cm^3
• 极化性: 37.80921 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.25
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5