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

• ChemBase编号: 499112
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1cnc(nc1)N
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cnc(nc1)N)(CC(C)C)C(=O)OC
• InChI: InChI=1S/C18H25N5O4/c1-5-23-14(24)11-12(15(23)25)18(6-9(2)3,16(26)27-4)22-13(11)10-7-20-17(19)21-8-10/h7-9,11-13,22H,5-6H2,1-4H3,(H2,19,20,21)/t11-,12-,13-,18-/m1/s1
• InChIKey: SCULLXSNRGICQN-JJFYZRJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664858
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.24797222
• LogD (pH = 7.4): 0.17962505
• Log P: 0.18901795
• 摩尔折射率: 97.3753 cm^3
• 极化性: 37.65714 Å^3
• 极化表面积: 127.51 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: 2
• Log P: 0.53
• LOG S: -2.39
• 极化表面积: 127.51 Å^2
• 可自由旋转的化学键: 6