5-methyl-1-{2-[(2R,6R)-6-methyl-2-(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: 858473
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H21N3O3/c1-4-6-13-8-5-7-12(3)19(13)14(20)10-18-9-11(2)15(21)17-16(18)22/h4-5,7,9,12-13H,1,6,8,10H2,2-3H3,(H,17,21,22)/t12-,13-/m1/s1
• InChIKey: RIKDMNIAKDWKIY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[(2R,6R)-6-methyl-2-(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-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(2R*,6R*)-2-allyl-6-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): 1.0229199
• LogD (pH = 7.4): 1.0218598
• Log P: 1.0229335
• 摩尔折射率: 84.0346 cm^3
• 极化性: 31.66665 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.86
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4