4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-5-propylpyrimidine

• ChemBase编号: 589227
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: N1(C[C@H]2[C@@H](C1)NCCC2)C1CCN(c2ncncc2CCC)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C19H31N5/c1-2-4-15-11-20-14-22-19(15)23-9-6-17(7-10-23)24-12-16-5-3-8-21-18(16)13-24/h11,14,16-18,21H,2-10,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: CJKUNXWCIILSAC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-5-propylpyrimidine
• IUPAC传统名: 4-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-5-propylpyrimidine
• 别名: (4aS*,7aS*)-6-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.29547
• LogD (pH = 7.4): -1.0667995
• Log P: 2.2157595
• 摩尔折射率: 99.7355 cm^3
• 极化性: 38.092033 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.43
• LOG S: -2.67
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4