5-methyl-1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 627682
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC=C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-7-15-9-13(3)10-16(8-6-2)22(15)17(23)12-21-11-14(4)18(24)20-19(21)25/h5-6,9,11,15-16H,1-2,7-8,10,12H2,3-4H3,(H,20,24,25)/t15-,16-/m0/s1
• InChIKey: LDQWDPGAQNWTFS-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9293842
• LogD (pH = 7.4): 1.9283242
• Log P: 1.9293978
• 摩尔折射率: 97.4857 cm^3
• 极化性: 36.93312 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6