2-[3-(dimethylamino)propyl]-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682241
• 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)CCN(C(=O)Cc1cc(O)ccc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)O)CCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-23(2)11-4-12-25-17-22(8-7-20(25)27)9-13-24(14-10-22)21(28)16-18-5-3-6-19(26)15-18/h3,5-6,15,26H,4,7-14,16-17H2,1-2H3
• InChIKey: OSMNRIQHHGVVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.674471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4089155
• LogD (pH = 7.4): -0.97408086
• Log P: 0.3137729
• 摩尔折射率: 111.0087 cm^3
• 极化性: 42.88199 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.27
• LOG S: -2.53
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6