1-methyl-2-oxo-3-phenyl-N-propyl-1,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 317668
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)NCCC)CC2)C
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-3-11-20-18(24)22-12-9-19(10-13-22)14-16(17(23)21(19)2)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,20,24)
• InChIKey: OWGLVYXIOXMSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-3-phenyl-N-propyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-3-phenyl-N-propyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 1-methyl-2-oxo-3-phenyl-N-propyl-1,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.381211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2677867
• LogD (pH = 7.4): 1.2677871
• Log P: 1.2677871
• 摩尔折射率: 94.282 cm^3
• 极化性: 36.361626 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3