9-{[2-(butan-2-yloxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 472862
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OC(CC)C)cccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccccc2OC(CC)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-3-18(2)27-20-7-5-4-6-19(20)16-23-12-10-22(11-13-23)9-8-21(26)24(17-22)14-15-25/h4-7,18,25H,3,8-17H2,1-2H3
• InChIKey: JUUWWUKFHIAGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(butan-2-yloxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[2-(sec-butoxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-sec-butoxybenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6350051
• LogD (pH = 7.4): 1.1147661
• Log P: 2.247318
• 摩尔折射率: 108.2097 cm^3
• 极化性: 42.36218 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7