1-methyl-3-phenyl-8-(5-propylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 502723
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1ncncc1CCC)CC2)C
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-7-18-15-23-16-24-20(18)26-12-10-22(11-13-26)14-19(21(27)25(22)2)17-8-5-4-6-9-17/h4-6,8-9,15-16,19H,3,7,10-14H2,1-2H3
• InChIKey: IPBGIBVSSCQADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(5-propylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-(5-propylpyrimidin-4-yl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(5-propyl-4-pyrimidinyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0972388
• LogD (pH = 7.4): 3.233977
• Log P: 3.236058
• 摩尔折射率: 108.8843 cm^3
• 极化性: 41.039967 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4