(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 558721
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC1CC1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H28N2O3/c21-16(7-6-13-4-5-13)20-10-15-9-19(8-14-2-1-3-14)11-18(15,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t15-,18-/m1/s1
• InChIKey: RGMNWVGDBYUYTR-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.578117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4229304
• LogD (pH = 7.4): -1.4191166
• Log P: -1.4189432
• 摩尔折射率: 87.0472 cm^3
• 极化性: 34.232433 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6