1-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 324682
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCn1ccc(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-2-7-17-10-6-11-18(16-8-4-3-5-9-16)24(17)20(26)13-15-23-14-12-19(25)22-21(23)27/h2-6,8-9,11-12,14,17-18H,1,7,10,13,15H2,(H,22,25,27)/t17-,18+/m1/s1
• InChIKey: XLCBGUBMCOIIOK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.232037
• LogD (pH = 7.4): 2.2301996
• Log P: 2.232061
• 摩尔折射率: 104.2409 cm^3
• 极化性: 39.394276 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: 1.92
• LOG S: -3.51
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6