9-(4-methoxy-3,5-dimethylbenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 653358
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H25N3O3/c1-12-10-14(11-13(2)15(12)24-3)16(22)21-8-4-18(5-9-21)17(23)19-6-7-20-18/h10-11,20H,4-9H2,1-3H3,(H,19,23)
• InChIKey: RGDVXSHKYFTUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methoxy-3,5-dimethylbenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(4-methoxy-3,5-dimethylbenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(4-methoxy-3,5-dimethylbenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.6595545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95639133
• LogD (pH = 7.4): 0.5249163
• Log P: 0.7355069
• 摩尔折射率: 92.5061 cm^3
• 极化性: 35.23308 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2