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

• ChemBase编号: 736827
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1cc(no1)C(C)C
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H27N3O5/c1-9(2)8-19(18(25)26-6)14-13(16(23)22(5)17(14)24)15(20-19)12-7-11(10(3)4)21-27-12/h7,9-10,13-15,20H,8H2,1-6H3/t13-,14-,15-,19-/m1/s1
• InChIKey: JAPMCBRYIQMZRI-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-3-[3-(propan-2-yl)-1,2-oxazol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(3-isopropyl-1,2-oxazol-5-yl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-isobutyl-3-(3-isopropylisoxazol-5-yl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.6215515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4798739
• LogD (pH = 7.4): 1.5641121
• Log P: 1.5652992
• 摩尔折射率: 96.4284 cm^3
• 极化性: 37.89883 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6