2-(cyclopropylmethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 574961
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)CO)CC2)CC1CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c25-15-19-5-1-17(2-6-19)13-21(27)23-11-9-22(10-12-23)8-7-20(26)24(16-22)14-18-3-4-18/h1-2,5-6,18,25H,3-4,7-16H2
• InChIKey: JRMMJJPEVBZKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[4-(hydroxymethyl)phenyl]acetyl}-2,9-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): 1.149174
• LogD (pH = 7.4): 1.1491745
• Log P: 1.1491745
• 摩尔折射率: 104.9012 cm^3
• 极化性: 40.63713 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5