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

• ChemBase编号: 629771
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C18H28N4O3/c23-16(19-9-8-15-20-17(24)12-18(25)21-15)7-6-13-4-3-11-22-10-2-1-5-14(13)22/h12-14H,1-11H2,(H,19,23)(H2,20,21,24,25)/t13-,14+/m0/s1
• InChIKey: VJSLOCZXWZHMQF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.076 cm^3
• 极化性: 36.836025 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.6701765
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1351582
• LogD (pH = 7.4): 0.19986318
• Log P: 2.3721316

Provided by Chembridge

• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.91