8-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 338601
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(OCCN3CCOCC3)ccc1)CC2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-20-15-21(17-22-20)4-6-24(7-5-21)16-18-2-1-3-19(14-18)27-13-10-23-8-11-26-12-9-23/h1-3,14H,4-13,15-17H2,(H,22,25)
• InChIKey: ADEBMCQGIYQXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[2-(4-morpholinyl)ethoxy]benzyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.367133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4040513
• LogD (pH = 7.4): -0.57745194
• Log P: 0.773414
• 摩尔折射率: 105.8219 cm^3
• 极化性: 41.392097 Å^3
• 极化表面积: 54.04 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: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6