1-[3-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 427256
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: N1(CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H32N2O/c1-20-6-3-7-22(14-20)16-26-12-5-10-25(18-26)11-13-27(19-25)17-23-8-4-9-24(15-23)21(2)28/h3-4,6-9,14-15H,5,10-13,16-19H2,1-2H3
• InChIKey: YHVLAWWYNOCQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15543972
• LogD (pH = 7.4): 2.5118613
• Log P: 4.257967
• 摩尔折射率: 117.4389 cm^3
• 极化性: 45.488777 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5