2-ethyl-8-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 398447
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CN(Cc1ccc(cc1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N3O2/c1-4-23-16-21(13-19(23)25)9-11-24(12-10-21)20(26)15-22(3)14-18-7-5-17(2)6-8-18/h5-8H,4,9-16H2,1-3H3
• InChIKey: WQTOSPJBISZNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[N-methyl-N-(4-methylbenzyl)glycyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56786615
• LogD (pH = 7.4): 1.0337459
• Log P: 1.3432394
• 摩尔折射率: 104.6518 cm^3
• 极化性: 40.357292 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5