(3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 451993
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)CN(C2)C(C)C)C(=O)O
• Canonical SMILES: CC(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)20-7-14-8-21(10-18(14,9-20)17(23)24)16(22)6-5-15-12(3)19-25-13(15)4/h11,14H,5-10H2,1-4H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: RBKSFVZKUIWWBJ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-isopropyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-isopropylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3985355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3117201
• LogD (pH = 7.4): -2.3100092
• Log P: -2.3093865
• 摩尔折射率: 93.6024 cm^3
• 极化性: 35.630978 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.02
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5