2,3-dimethyl-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 458869
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc2n(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-5-7-14-9-6-8-11(2)20(14)16(22)15-10-19-18-21(17(15)23)12(3)13(4)24-18/h5-6,8,10-11,14H,1,7,9H2,2-4H3/t11-,14-/m1/s1
• InChIKey: QJEMWFGFNLGDJQ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2,3-dimethyl-6-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7363212
• LogD (pH = 7.4): 2.736322
• Log P: 2.736322
• 摩尔折射率: 100.1613 cm^3
• 极化性: 36.969276 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3