5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 526977
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H26N4O2/c1-12-19-7-16(17(23)20-12)18(24)22-10-14-5-6-15(11-22)21(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,19,20,23)/t14-,15-/m1/s1
• InChIKey: PDKBTFUCPRPESQ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.874274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9927876
• LogD (pH = 7.4): -1.6324579
• Log P: -0.4202913
• 摩尔折射率: 91.4541 cm^3
• 极化性: 35.408833 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3