2-butyl-8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 638725
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-2-3-12-23-16-22(11-9-20(23)26)10-4-13-24(17-22)21(27)14-18-5-7-19(15-25)8-6-18/h5-8,25H,2-4,9-17H2,1H3
• InChIKey: BHFDNJJPNLMJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-{[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8484032
• LogD (pH = 7.4): 1.8484037
• Log P: 1.8484037
• 摩尔折射率: 106.6788 cm^3
• 极化性: 41.363693 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6