methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 865784
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1nc(sc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O4S/c1-19(18(25)26-3)13-12(16(23)22(2)17(13)24)14(21-19)11-9-27-15(20-11)10-7-5-4-6-8-10/h4-9,12-14,21H,1-3H3/t12-,13-,14-,19-/m1/s1
• InChIKey: PDAATIRPVVRSPQ-QGDIXAPHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1,5-dimethyl-4,6-dioxo-3-(2-phenyl-1,3-thiazol-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.729725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4909642
• LogD (pH = 7.4): 1.5678996
• Log P: 1.5689743
• 摩尔折射率: 107.5053 cm^3
• 极化性: 38.953312 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.25
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4