2-(2-methoxyethoxy)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 495014
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COCCOC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-22-15-19(18-6-4-3-5-7-18)14-21(17-22)8-10-23(11-9-21)20(24)16-26-13-12-25-2/h3-7,19H,8-17H2,1-2H3
• InChIKey: IPFSSOFRFXWBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.819633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8170218
• LogD (pH = 7.4): -0.4355835
• Log P: 1.531187
• 摩尔折射率: 103.8594 cm^3
• 极化性: 40.534718 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6