1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 606675
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N4O/c1-12-17(13(2)23)7-19-18(20-12)22-10-15-5-6-16(11-22)21(9-15)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GQGGKNFSUQZEAC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.753737
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1301224
• LogD (pH = 7.4): 0.6255118
• Log P: 1.723366
• 摩尔折射率: 91.9047 cm^3
• 极化性: 34.77789 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4