(3aR,6aS)-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 639039
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1sc(nc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnc(s1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H19N3O3S/c1-11-4-2-3-5-13(11)16-19-6-12(25-16)7-21-8-14-15(22)20-9-18(14,10-21)17(23)24/h2-6,14H,7-10H2,1H3,(H,20,22)(H,23,24)/t14-,18+/m0/s1
• InChIKey: GSZRXBNWZIHYFI-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.385721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1144397
• LogD (pH = 7.4): -1.1175634
• Log P: -1.1127136
• 摩尔折射率: 104.1821 cm^3
• 极化性: 36.691227 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4