2-cyclopentyl-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 569054
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)O)OC)CC2)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)O
• InChI: InChI=1S/C22H32N2O3/c1-27-20-7-6-19(25)14-17(20)15-23-12-10-22(11-13-23)9-8-21(26)24(16-22)18-4-2-3-5-18/h6-7,14,18,25H,2-5,8-13,15-16H2,1H3
• InChIKey: XWBGOQQIYFNBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(5-hydroxy-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(5-hydroxy-2-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.840883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2169214
• LogD (pH = 7.4): 1.9800268
• Log P: 2.5885966
• 摩尔折射率: 106.6201 cm^3
• 极化性: 41.617073 Å^3
• 极化表面积: 53.01 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: 2.54
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4