5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 438104
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-13-20-8-16(19(25)21-13)7-18(24)23-11-15-5-6-17(12-23)22(10-15)9-14-3-2-4-14/h8,14-15,17H,2-7,9-12H2,1H3,(H,20,21,25)/t15-,17-/m1/s1
• InChIKey: NIYDPIKBBQJFIC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.040487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0755723
• LogD (pH = 7.4): -1.749872
• Log P: -0.45218316
• 摩尔折射率: 96.0033 cm^3
• 极化性: 37.24677 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4