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

• ChemBase编号: 689631
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-19-22-15(4)18(21(27)23-19)10-20(26)25-12-16-6-7-17(13-25)24(11-16)9-8-14(2)3/h8,16-17H,5-7,9-13H2,1-4H3,(H,22,23,27)/t16-,17-/m1/s1
• InChIKey: CQAMRCBOXYHZPA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5780988
• LogD (pH = 7.4): 0.15935965
• Log P: 1.0202464
• 摩尔折射率: 109.0245 cm^3
• 极化性: 41.40874 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5