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

• ChemBase编号: 353633
• 分子式: C18H25N5O5
• 平均质量: 391.4216
• 单一同位素质量: 391.18556893
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)C)[C@@H](N1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O5/c1-9-10(15(22(3)20-9)23-5-7-28-8-6-23)13-11-12(14(19-13)18(26)27-4)17(25)21(2)16(11)24/h11-14,19H,5-8H2,1-4H3/t11-,12+,13-,14-/m1/s1
• InChIKey: VRNQKTVLTXFLNI-XJFOESAGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077888
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4341298
• LogD (pH = 7.4): -1.2459209
• Log P: -1.2429512
• 摩尔折射率: 109.1804 cm^3
• 极化性: 37.96329 Å^3
• 极化表面积: 106.0 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: -1.09
• LOG S: -2.44
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4