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

• ChemBase编号: 469570
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CC)C(=O)OC
• InChI: InChI=1S/C17H24N4O5/c1-5-17(16(24)26-4)11-10(14(22)20(2)15(11)23)12(19-17)13-18-6-7-21(13)8-9-25-3/h6-7,10-12,19H,5,8-9H2,1-4H3/t10-,11-,12+,17-/m1/s1
• InChIKey: IYPISGYORNDTPV-YXPOGWMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0390079
• LogD (pH = 7.4): -0.556084
• Log P: -0.54214126
• 摩尔折射率: 90.4635 cm^3
• 极化性: 35.77098 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.46
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7