4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 670051
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OC)COC)C)CCC(=O)NCC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H31N3O3/c1-22-10-11-23(15-20(22)7-6-19(24)21-9-8-20)13-16-4-5-18(26-3)17(12-16)14-25-2/h4-5,12H,6-11,13-15H2,1-3H3,(H,21,24)
• InChIKey: PEFJOHYPBZYYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.476175
• LogD (pH = 7.4): -0.92874545
• Log P: 0.7722289
• 摩尔折射率: 103.3952 cm^3
• 极化性: 40.272457 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5