4-(4-methoxy-3-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 707936
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H27N3O3/c1-14-12-15(4-5-16(14)25-3)18(24)22-11-10-21(2)19(13-22)7-6-17(23)20-9-8-19/h4-5,12H,6-11,13H2,1-3H3,(H,20,23)
• InChIKey: RSKURTXQAPGOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-methoxy-3-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-methoxy-3-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.256201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.578879
• LogD (pH = 7.4): 0.1665468
• Log P: 0.76646924
• 摩尔折射率: 97.1984 cm^3
• 极化性: 37.14525 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: 0.64
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2