9-(3-chloro-5-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 829566
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(cc(c1)OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H22ClN3O3/c1-20-8-5-19-16(23)17(20)3-6-21(7-4-17)15(22)12-9-13(18)11-14(10-12)24-2/h9-11H,3-8H2,1-2H3,(H,19,23)
• InChIKey: WZUWYLWMBUVVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.951787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5391233
• LogD (pH = 7.4): 0.6147218
• Log P: 0.69575673
• 摩尔折射率: 92.5232 cm^3
• 极化性: 35.455902 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.12
• LOG S: -2.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2