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

• ChemBase编号: 756764
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(cc(nc1C)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O=C(NCc1cc(O)nc(n1)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-13-20-15(11-18(24)21-13)12-19-17(23)8-7-14-5-4-10-22-9-3-2-6-16(14)22/h11,14,16H,2-10,12H2,1H3,(H,19,23)(H,20,21,24)/t14-,16+/m0/s1
• InChIKey: GABXWXVNRYFIKH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.006295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4803759
• LogD (pH = 7.4): -0.16623604
• Log P: 2.0351546
• 摩尔折射率: 93.6737 cm^3
• 极化性: 36.13177 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.02
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5