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

• ChemBase编号: 419647
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)CCOCCO)C
• Canonical SMILES: OCCOCCN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-20-18(23)17(16-5-3-2-4-6-16)15-19(20)7-9-21(10-8-19)11-13-24-14-12-22/h2-6,17,22H,7-15H2,1H3
• InChIKey: SOUBHCQSHCLBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3810525
• LogD (pH = 7.4): -0.6390651
• Log P: 0.5343543
• 摩尔折射率: 94.5006 cm^3
• 极化性: 36.85525 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: 0.9
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6