N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 365948
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2cc(cc(c2)C)C)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N2O2/c1-15-10-16(2)12-18(11-15)14-22-8-6-20(7-9-22)5-4-19(24-20)13-21-17(3)23/h10-12,19H,4-9,13-14H2,1-3H3,(H,21,23)
• InChIKey: IWHPLDVQWMVVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(3,5-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.839966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6254011
• LogD (pH = 7.4): 1.1101282
• Log P: 2.3138676
• 摩尔折射率: 97.653 cm^3
• 极化性: 37.92472 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4