8-(4-hydroxybutyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499639
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)CCCCO)C
• Canonical SMILES: OCCCCN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-18(23)17(16-7-3-2-4-8-16)15-19(20)9-12-21(13-10-19)11-5-6-14-22/h2-4,7-8,17,22H,5-6,9-15H2,1H3
• InChIKey: XJVHKVAOJCBJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybutyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-hydroxybutyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-hydroxybutyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0759873
• LogD (pH = 7.4): -0.51671666
• Log P: 1.1586523
• 摩尔折射率: 92.9671 cm^3
• 极化性: 36.16468 Å^3
• 极化表面积: 43.78 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: 1.77
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5