9-[2-(2,4-dimethylphenoxy)ethyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 313890
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(cc(cc1)C)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)24-16-22(8-7-21(24)25)9-11-23(12-10-22)13-14-26-20-6-5-18(3)15-19(20)4/h5-6,15,17H,7-14,16H2,1-4H3
• InChIKey: LRHQWVLUVQTTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,4-dimethylphenoxy)ethyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,4-dimethylphenoxy)ethyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2,4-dimethylphenoxy)ethyl]-2-isopropyl-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): 0.40820584
• LogD (pH = 7.4): 2.0698838
• Log P: 3.5189881
• 摩尔折射率: 106.9522 cm^3
• 极化性: 41.600094 Å^3
• 极化表面积: 32.78 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: 4.14
• LOG S: -5.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5