4-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-6-methyl-2-phenylpyrimidine

• ChemBase编号: 698217
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1c(N2CCC(N3C[C@@H]4[C@H](C3)CNC4)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C22H29N5/c1-16-11-21(25-22(24-16)17-5-3-2-4-6-17)26-9-7-20(8-10-26)27-14-18-12-23-13-19(18)15-27/h2-6,11,18-20,23H,7-10,12-15H2,1H3/t18-,19+
• InChIKey: ALGULCHQIQWJPY-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-6-methyl-2-phenylpyrimidine
• IUPAC传统名: 4-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl}-6-methyl-2-phenylpyrimidine
• 别名: (3aR*,6aS*)-2-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.74328
• LogD (pH = 7.4): -2.4297266
• Log P: 2.6793623
• 摩尔折射率: 121.2329 cm^3
• 极化性: 42.86813 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3