methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate

• ChemBase编号: 409120
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)OC)ncn1)CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-28-20(27)17-11-18(23-15-22-17)24-9-7-21(8-10-24)12-19(26)25(14-21)13-16-5-3-2-4-6-16/h2-6,11,15H,7-10,12-14H2,1H3
• InChIKey: XKWRLNCMGPONFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1056392
• LogD (pH = 7.4): 2.1060073
• Log P: 2.1060119
• 摩尔折射率: 106.2914 cm^3
• 极化性: 40.038563 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5