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

• ChemBase编号: 501811
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N4O3/c1-13-7-23(19(26)20-18(13)25)12-17(24)22-10-15-5-6-16(11-22)21(9-15)8-14-3-2-4-14/h7,14-16H,2-6,8-12H2,1H3,(H,20,25,26)/t15-,16-/m1/s1
• InChIKey: BLUIQWYYFUTTMC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.834626
• LogD (pH = 7.4): -1.4800906
• Log P: 0.12964594
• 摩尔折射率: 97.3378 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 72.96 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: 1.37
• LOG S: -3.0
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4