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

• ChemBase编号: 714644
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C18H29N5O2/c19-15-12-18(25)22-16(21-15)8-9-20-17(24)7-6-13-4-3-11-23-10-2-1-5-14(13)23/h12-14H,1-11H2,(H,20,24)(H3,19,21,22,25)/t13-,14+/m0/s1
• InChIKey: KBLIJVGMLAIACZ-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-amino-6-hydroxypyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]propanamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.108856
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6453142
• LogD (pH = 7.4): -0.33174396
• Log P: 1.8708693
• 摩尔折射率: 98.7955 cm^3
• 极化性: 37.35342 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6