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

• ChemBase编号: 622474
• 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)OCC)OC)C)CCC(=O)NCC2
• Canonical SMILES: CCOc1ccc(cc1OC)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H31N3O3/c1-4-26-17-6-5-16(13-18(17)25-3)14-23-12-11-22(2)20(15-23)8-7-19(24)21-10-9-20/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,21,24)
• InChIKey: ZNKMQNKEJVHZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.140705
• LogD (pH = 7.4): -0.5804809
• Log P: 1.0955889
• 摩尔折射率: 103.0399 cm^3
• 极化性: 40.263645 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: 0.49
• LOG S: -2.25
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5