8-[(2-chloro-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 657738
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(cc(cc1)O)Cl)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C19H27ClN2O3/c1-25-10-2-7-22-14-19(12-18(22)24)5-8-21(9-6-19)13-15-3-4-16(23)11-17(15)20/h3-4,11,23H,2,5-10,12-14H2,1H3
• InChIKey: PFZMPHCHJCFACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-chloro-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-chloro-4-hydroxybenzyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.808281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6211721
• LogD (pH = 7.4): 1.0931917
• Log P: 1.3789337
• 摩尔折射率: 99.8564 cm^3
• 极化性: 38.727062 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6