2-methyl-N-[(2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 857874
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)NCc1c(C)cccc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C18H27N3O/c1-15-5-3-4-6-16(15)13-19-17(22)21-11-8-18(9-12-21)7-10-20(2)14-18/h3-6H,7-14H2,1-2H3,(H,19,22)
• InChIKey: AVMAKUJXYWMDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-methyl-N-(2-methylbenzyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.536259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.436695
• LogD (pH = 7.4): -0.11829792
• Log P: 1.9369637
• 摩尔折射率: 90.4221 cm^3
• 极化性: 34.764675 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2