(3aS,6aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 441218
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(cc1)SC1CCCCC1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)SC1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O3S/c1-20-9-14-10-21(13-19(14,12-20)18(22)23)11-15-7-8-17(24-15)25-16-5-3-2-4-6-16/h7-8,14,16H,2-6,9-13H2,1H3,(H,22,23)/t14-,19-/m0/s1
• InChIKey: SCSRWGTVADGVIH-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[5-(cyclohexylthio)-2-furyl]methyl}-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6476684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7865111
• LogD (pH = 7.4): -0.36362776
• Log P: -0.23010565
• 摩尔折射率: 99.786 cm^3
• 极化性: 39.264103 Å^3
• 极化表面积: 56.92 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -7.08
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5