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

• ChemBase编号: 751933
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(cc(nc1C)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-21-16(13-19(25)22-14)9-10-20-18(24)8-7-15-5-4-12-23-11-3-2-6-17(15)23/h13,15,17H,2-12H2,1H3,(H,20,24)(H,21,22,25)/t15-,17+/m0/s1
• InChIKey: ZPRAPYAPSTULPL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.051036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2897594
• LogD (pH = 7.4): 0.023969958
• Log P: 2.225935
• 摩尔折射率: 98.3731 cm^3
• 极化性: 37.972214 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: 0.48
• LOG S: -2.14
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6