N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 431895
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2c(C)cccc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O2/c1-15-5-3-4-6-17(15)14-21-11-9-19(10-12-21)8-7-18(23-19)13-20-16(2)22/h3-6,18H,7-14H2,1-2H3,(H,20,22)
• InChIKey: XDDMPFBFHLKVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.805749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.185992
• LogD (pH = 7.4): 0.53444624
• Log P: 1.8004462
• 摩尔折射率: 92.6118 cm^3
• 极化性: 36.159786 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: 2.02
• LOG S: -3.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4