6-(methoxymethyl)-2-(4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 523836
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2[C@@H](C=CC[C@H]2CC=C)C)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccc(cc1)c1nc(COC)cc(=O)[nH]1)C
• InChI: InChI=1S/C22H27N3O2/c1-4-6-20-8-5-7-16(2)25(20)14-17-9-11-18(12-10-17)22-23-19(15-27-3)13-21(26)24-22/h4-5,7,9-13,16,20H,1,6,8,14-15H2,2-3H3,(H,23,24,26)/t16-,20-/m1/s1
• InChIKey: UXPAYJFKWFORIN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-2-(4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(methoxymethyl)-2-(4-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.903106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1267393
• LogD (pH = 7.4): 1.238103
• Log P: 2.464704
• 摩尔折射率: 111.7882 cm^3
• 极化性: 41.75626 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7