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

• ChemBase编号: 582898
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(N2CCOCC2)nccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O5/c1-19(18(26)27-3)13-12(16(24)22(2)17(13)25)14(21-19)11-5-4-6-20-15(11)23-7-9-28-10-8-23/h4-6,12-14,21H,7-10H2,1-3H3/t12-,13-,14-,19-/m1/s1
• InChIKey: NEHSQHKKDCXNRB-QGDIXAPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.44835368
• LogD (pH = 7.4): -0.08841812
• Log P: -0.081921354
• 摩尔折射率: 99.3021 cm^3
• 极化性: 38.525997 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.24
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4