9-[3-(4-hydroxyphenyl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 696937
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(cc1)O)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)CCc2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C23H33N3O3/c1-24-13-9-19(16-24)26-17-23(10-8-22(26)29)11-14-25(15-12-23)21(28)7-4-18-2-5-20(27)6-3-18/h2-3,5-6,19,27H,4,7-17H2,1H3
• InChIKey: WPXFEGXVMQWKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.526186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3915052
• LogD (pH = 7.4): 0.37940088
• Log P: 1.063614
• 摩尔折射率: 113.3109 cm^3
• 极化性: 43.996983 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.92
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4