2-methyl-8-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 509085
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1-23-9-6-22(19-23)7-10-25(11-8-22)18-20-4-2-3-5-21(20)27-17-14-24-12-15-26-16-13-24/h2-5H,6-19H2,1H3
• InChIKey: IJDVFKSJXGQTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[2-(2-morpholin-4-ylethoxy)benzyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.36176
• LogD (pH = 7.4): -1.4794844
• Log P: 1.9489902
• 摩尔折射率: 111.0931 cm^3
• 极化性: 43.562767 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.46
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6