2-methyl-8-[6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 689248
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)N1CCC2(CC1)N=C(NC2=O)C)C
• InChI: InChI=1S/C18H21N5O3S/c1-10-13(14(21-17(26)19-10)12-4-3-9-27-12)15(24)23-7-5-18(6-8-23)16(25)20-11(2)22-18/h3-4,9,14H,5-8H2,1-2H3,(H2,19,21,26)(H,20,22,25)
• InChIKey: XZDNPDVQXMACQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-[4-methyl-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-{[6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidin-5-yl]carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.503214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.988194
• LogD (pH = 7.4): -0.98175746
• Log P: -0.9816717
• 摩尔折射率: 100.351 cm^3
• 极化性: 37.930893 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.73
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 2