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

• ChemBase编号: 680968
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@]2(C(=O)OC)CC)c1nccs1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1nccs1
• InChI: InChI=1S/C20H21N3O4S/c1-3-20(19(26)27-2)14-13(15(22-20)16-21-9-10-28-16)17(24)23(18(14)25)11-12-7-5-4-6-8-12/h4-10,13-15,22H,3,11H2,1-2H3/t13-,14-,15+,20-/m1/s1
• InChIKey: UDLSXFUTGNHXGS-GXNBUGAJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-benzyl-1-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)-5-benzyl-1-ethyl-4,6-dioxo-3-(1,3-thiazol-2-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-benzyl-1-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: 14.565901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7391055
• LogD (pH = 7.4): 1.7823144
• Log P: 1.7828941
• 摩尔折射率: 101.3895 cm^3
• 极化性: 40.129284 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6