(3aR,6aR)-2-cyclopropanecarbonyl-5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 602721
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1cn(nc1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1ncc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-2-5-22-8-13(6-19-22)7-20-9-15-10-21(16(23)14-3-4-14)12-18(15,11-20)17(24)25/h2,6,8,14-15H,1,3-5,7,9-12H2,(H,24,25)/t15-,18-/m1/s1
• InChIKey: OYXRRGNMWPPNEI-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-allyl-1H-pyrazol-4-yl)methyl]-5-(cyclopropylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1012945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3927119
• LogD (pH = 7.4): -2.4094021
• Log P: -2.3922403
• 摩尔折射率: 104.0068 cm^3
• 极化性: 35.611946 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.22
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6