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

• ChemBase编号: 706846
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1nnsc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1csnn1
• InChI: InChI=1S/C18H18N4O4S/c1-22-15(23)12-13(16(22)24)18(17(25)26-2,8-10-6-4-3-5-7-10)19-14(12)11-9-27-21-20-11/h3-7,9,12-14,19H,8H2,1-2H3/t12-,13-,14-,18-/m1/s1
• InChIKey: QACGYLGOFBOKDG-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1082544
• LogD (pH = 7.4): 1.1301882
• Log P: 1.1304753
• 摩尔折射率: 96.1123 cm^3
• 极化性: 37.491673 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.42
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5