1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 624071
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-7-21-20(15-24-17-25-21)22(28)27-12-10-23(11-13-27)14-19(16-26(23)2)18-8-5-4-6-9-18/h4-6,8-9,15,17,19H,3,7,10-14,16H2,1-2H3
• InChIKey: FXTHAPQNTJTJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-3-phenyl-8-(4-propylpyrimidine-5-carbonyl)-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-3-phenyl-8-[(4-propyl-5-pyrimidinyl)carbonyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94019413
• LogD (pH = 7.4): 0.21832392
• Log P: 2.4793518
• 摩尔折射率: 112.8618 cm^3
• 极化性: 42.984722 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4