2-ethyl-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 475953
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(c(c2)C)OC)CCC1=O
• InChI: InChI=1S/C20H30N2O2/c1-4-22-15-20(8-7-19(22)23)9-11-21(12-10-20)14-17-5-6-18(24-3)16(2)13-17/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: IFSQTKBSNWBSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(4-methoxy-3-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6195382
• LogD (pH = 7.4): 1.0289893
• Log P: 2.511744
• 摩尔折射率: 98.0158 cm^3
• 极化性: 37.986774 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.86
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4