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

• ChemBase编号: 759633
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CCCC)c1nccs1
• Canonical SMILES: CCCC[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)c1nccs1)C(=O)OC
• InChI: InChI=1S/C17H23N3O4S/c1-4-6-7-17(16(23)24-3)11-10(14(21)20(5-2)15(11)22)12(19-17)13-18-8-9-25-13/h8-12,19H,4-7H2,1-3H3/t10-,11-,12+,17-/m1/s1
• InChIKey: XRVPMEFFAOGVLD-YXPOGWMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.254281
• LogD (pH = 7.4): 1.3036983
• Log P: 1.3043662
• 摩尔折射率: 90.7275 cm^3
• 极化性: 36.102383 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7