8-acetyl-2-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 647500
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ncccc1C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ncccc1C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13-4-3-7-19-15(13)11-21-12-18(10-16(21)17(23)24)5-8-20(9-6-18)14(2)22/h3-4,7,16H,5-6,8-12H2,1-2H3,(H,23,24)
• InChIKey: HSQFBDCSGWTWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4468094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1268427
• LogD (pH = 7.4): -2.137869
• Log P: -2.1269035
• 摩尔折射率: 89.9995 cm^3
• 极化性: 35.097313 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.77
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3