2-[3-(dimethylamino)propyl]-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762025
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1)c1cc(c(cc1)C)O
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)O)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17-5-6-18(15-19(17)26)21(28)24-13-9-22(10-14-24)8-7-20(27)25(16-22)12-4-11-23(2)3/h5-6,15,26H,4,7-14,16H2,1-3H3
• InChIKey: HDRYACBHDBWCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.943801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8725966
• LogD (pH = 7.4): -0.4349119
• Log P: 0.77849525
• 摩尔折射率: 111.9985 cm^3
• 极化性: 42.591618 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: 1.12
• LOG S: -2.4
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5