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

• ChemBase编号: 742586
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc2c(noc2cc1)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C18H19N3O5/c1-8-10-7-9(5-6-11(10)26-20-8)14-12-13(16(23)21(3)15(12)22)18(2,19-14)17(24)25-4/h5-7,12-14,19H,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: GHAHNYSMAYFKKA-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39575806
• LogD (pH = 7.4): 0.15226984
• Log P: 0.16654359
• 摩尔折射率: 90.0036 cm^3
• 极化性: 36.16647 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3