2-[3-(dimethylamino)propyl]-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 755211
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)c(c(ccc1)C)O
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2cccc(c2O)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17-6-4-7-18(20(17)27)21(28)24-14-10-22(11-15-24)9-8-19(26)25(16-22)13-5-12-23(2)3/h4,6-7,27H,5,8-16H2,1-3H3
• InChIKey: SRKANBBOFQCXMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.48008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1966485
• LogD (pH = 7.4): 0.26276696
• Log P: 1.1380134
• 摩尔折射率: 111.9985 cm^3
• 极化性: 42.593723 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.7
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5