(3aR,6aR)-2-(cyclobutylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 721628
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@]12([C@@H](CN(C(=O)c3oc(cc3)CSC)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-26-10-15-5-6-16(25-15)17(22)21-9-14-8-20(7-13-3-2-4-13)11-19(14,12-21)18(23)24/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: UWJAYAWDYOCWSZ-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-{5-[(methylthio)methyl]-2-furoyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4953794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2856021
• LogD (pH = 7.4): -1.2826455
• Log P: -1.2823803
• 摩尔折射率: 101.0603 cm^3
• 极化性: 38.777596 Å^3
• 极化表面积: 73.99 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: 2.09
• LOG S: -3.74
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6