8-[(3-hydroxyphenyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 767338
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)CCCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-22-10-4-8-21(16-22)18-25-14-11-24(12-15-25)17-23(28)26(19-24)13-5-9-20-6-2-1-3-7-20/h1-4,6-8,10,16,27H,5,9,11-15,17-19H2
• InChIKey: JMIMANCYRLFMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-hydroxybenzyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.469329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7274829
• LogD (pH = 7.4): 2.4882374
• Log P: 3.2686298
• 摩尔折射率: 113.1113 cm^3
• 极化性: 43.91649 Å^3
• 极化表面积: 43.78 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: 3.61
• LOG S: -4.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6