1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 479065
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1c(N2C(=O)NC(=O)CC2)cccc1)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-3-7-15-9-6-8-14(2)23(15)19(25)16-10-4-5-11-17(16)22-13-12-18(24)21-20(22)26/h3-6,8,10-11,14-15H,1,7,9,12-13H2,2H3,(H,21,24,26)/t14-,15-/m1/s1
• InChIKey: UKELLXBJIBODMC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}phenyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.12401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.107023
• LogD (pH = 7.4): 2.1069431
• Log P: 2.1070242
• 摩尔折射率: 100.4029 cm^3
• 极化性: 37.573483 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: 2.01
• LOG S: -3.49
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4