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

• ChemBase编号: 829190
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1noc(c1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(c1)C(C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C17H26N4O4/c1-11(2)14-5-13(18-25-14)8-20-6-12-7-21(16(24)19(3)4)10-17(12,9-20)15(22)23/h5,11-12H,6-10H2,1-4H3,(H,22,23)/t12-,17-/m0/s1
• InChIKey: WLNSBJRRWHTXBQ-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-5-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(5-isopropylisoxazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3779094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6454966
• LogD (pH = 7.4): -2.7925336
• Log P: -2.6488626
• 摩尔折射率: 92.0767 cm^3
• 极化性: 35.03252 Å^3
• 极化表面积: 90.12 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: 0.75
• LOG S: -2.4
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4