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

• ChemBase编号: 794528
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1c(onc1C)C)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)C
• InChI: InChI=1S/C17H21N5O3/c1-11-14(12(2)25-20-11)8-21-6-13-7-22(16-18-4-3-5-19-16)10-17(13,9-21)15(23)24/h3-5,13H,6-10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: FACZVXPZOMSZFH-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.690322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2196562
• LogD (pH = 7.4): -2.230055
• Log P: -2.2169206
• 摩尔折射率: 92.5623 cm^3
• 极化性: 34.170647 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: -1.46
• LOG S: -2.52
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4