N-[4-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]acetamide

• ChemBase编号: 367452
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C25H33N3O/c1-20-5-3-6-23(15-20)17-27-13-4-11-25(18-27)12-14-28(19-25)16-22-7-9-24(10-8-22)26-21(2)29/h3,5-10,15H,4,11-14,16-19H2,1-2H3,(H,26,29)
• InChIKey: YGPXMTOMLLOODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5270923
• LogD (pH = 7.4): 1.1403605
• Log P: 3.9380298
• 摩尔折射率: 121.8991 cm^3
• 极化性: 46.613903 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.33
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5