2-methyl-7-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 626792
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1-23-10-8-22(18-23)7-4-9-25(19-22)17-20-5-2-3-6-21(20)27-16-13-24-11-14-26-15-12-24/h2-3,5-6H,4,7-19H2,1H3
• InChIKey: QZTDFZLZGOSUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-[2-(2-morpholin-4-ylethoxy)benzyl]-2,7-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): -4.063216
• LogD (pH = 7.4): -0.43995875
• Log P: 2.1048977
• 摩尔折射率: 110.9391 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: 1.77
• LOG S: -2.43
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6