2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427246
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(c(cc2)OCC=C(C)C)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H30N2O3/c1-16(2)7-12-26-18-6-5-17(13-19(18)25-3)14-23-11-9-21(15-23)8-4-10-22-20(21)24/h5-7,13H,4,8-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: YHZGNWCIFYAZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{3-methoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.970452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53571975
• LogD (pH = 7.4): 1.0344394
• Log P: 2.688779
• 摩尔折射率: 104.3615 cm^3
• 极化性: 40.33672 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6