N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 429212
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(c(cc3)C)C)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H32N2O2/c1-19-8-9-21(16-20(19)2)18-27-14-12-25(13-15-27)11-10-23(29-25)17-26-24(28)22-6-4-3-5-7-22/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,26,28)
• InChIKey: AHYJEQHCWUPYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: N-{[8-(3,4-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.973201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2386109
• LogD (pH = 7.4): 2.9768927
• Log P: 4.1680417
• 摩尔折射率: 118.3235 cm^3
• 极化性: 45.471783 Å^3
• 极化表面积: 41.57 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: 4.25
• LOG S: -6.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5