1-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 611601
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H26N4O3/c1-23-14-17(16-5-3-2-4-6-16)13-21(23)8-11-24(12-9-21)19(27)15-25-10-7-18(26)22-20(25)28/h2-7,10,17H,8-9,11-15H2,1H3,(H,22,26,28)
• InChIKey: KUVUKTRCTSWKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.452836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0895722
• LogD (pH = 7.4): -1.9906727
• Log P: -0.29081365
• 摩尔折射率: 106.0145 cm^3
• 极化性: 40.61237 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3