4-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 755746
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: n1c(nc(cc1N1CCC(N2C[C@@H]3[C@H](C2)CCN3C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C22H36N6/c1-3-18-14-21(24-22(23-18)27-9-4-5-10-27)26-12-7-19(8-13-26)28-15-17-6-11-25(2)20(17)16-28/h14,17,19-20H,3-13,15-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: MHCOUQRPSTXILP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: (3aS*,6aS*)-5-[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8594663
• LogD (pH = 7.4): -0.7022257
• Log P: 2.7762134
• 摩尔折射率: 117.32 cm^3
• 极化性: 44.02285 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.69
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4