3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanamide

• ChemBase编号: 705795
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N12[C@@H]([C@H](CCC(=O)NCCc3cc(ncn3)O)CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1ncnc(c1)O
• InChI: InChI=1S/C18H28N4O2/c23-17(19-9-8-15-12-18(24)21-13-20-15)7-6-14-4-3-11-22-10-2-1-5-16(14)22/h12-14,16H,1-11H2,(H,19,23)(H,20,21,24)/t14-,16+/m0/s1
• InChIKey: IEATYGQBAXESDE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]propanamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.8099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6948427
• LogD (pH = 7.4): -0.48286968
• Log P: 1.7116102
• 摩尔折射率: 93.7487 cm^3
• 极化性: 36.20867 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6