9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589672
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CN(CCOC)C)CC2)C
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C22H33N3O3/c1-23(13-14-28-3)16-20(26)25-11-9-22(10-12-25)15-19(21(27)24(2)17-22)18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3
• InChIKey: MJIJSAKHVLUGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[N-(2-methoxyethyl)-N-methylglycyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8887435
• LogD (pH = 7.4): 0.6065718
• Log P: 0.8229204
• 摩尔折射率: 110.5634 cm^3
• 极化性: 42.969894 Å^3
• 极化表面积: 53.09 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: 1.01
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6