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

• ChemBase编号: 841605
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N12[C@@H]([C@H](CCC(=O)NCc3cc(ncn3)O)CCC1)CCCC2
• Canonical SMILES: O=C(NCc1ncnc(c1)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4O2/c22-16(18-11-14-10-17(23)20-12-19-14)7-6-13-4-3-9-21-8-2-1-5-15(13)21/h10,12-13,15H,1-9,11H2,(H,18,22)(H,19,20,23)/t13-,15+/m0/s1
• InChIKey: WQVQAQOXKBTULB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7683735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9316776
• LogD (pH = 7.4): -0.71908635
• Log P: 1.4745975
• 摩尔折射率: 89.0493 cm^3
• 极化性: 34.368717 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: -0.19
• LOG S: -2.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5