2-[2-(dimethylamino)ethyl]-8-[2-(3-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 422450
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1cc(ccc1)C)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)COc2cccc(c2)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-18-6-4-7-19(14-18)28-15-21(27)24-11-5-9-22(16-24)10-8-20(26)25(17-22)13-12-23(2)3/h4,6-7,14H,5,8-13,15-17H2,1-3H3
• InChIKey: NDGKFXULYLLNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(3-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(3-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(3-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.581135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3481926
• LogD (pH = 7.4): 0.40712112
• Log P: 1.506484
• 摩尔折射率: 110.2898 cm^3
• 极化性: 42.880043 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: 2.02
• LOG S: -3.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6