2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid

• ChemBase编号: 863291
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-18-12-15(14-5-3-2-4-6-14)11-17(18)7-9-19(10-8-17)13-16(20)21/h2-6,15H,7-13H2,1H3,(H,20,21)
• InChIKey: UCOCJIDVHJOHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid
• IUPAC传统名: {1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetic acid
• 别名: (1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)acetic acid

理论计算性质

JChem

• Log P: -1.2503526
• 摩尔折射率: 83.521 cm^3
• 极化性: 32.61295 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.7739989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5714889
• LogD (pH = 7.4): -1.8259308

Provided by Chembridge

• Log P: 2.35
• LOG S: -5.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1