9-ethyl-1-methyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 532568
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1c(OCCC)cccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCCOc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C22H35N3O2/c1-4-16-27-20-9-7-6-8-19(20)17-24-15-14-23(3)22(18-24)11-10-21(26)25(5-2)13-12-22/h6-9H,4-5,10-18H2,1-3H3
• InChIKey: TZHKHOKBMVDZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(2-propoxybenzyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.95557684
• Log P: 2.3562665
• 摩尔折射率: 110.746 cm^3
• 极化性: 43.27679 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7252422

Provided by Chembridge

• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0