8-cyclopropanecarbonyl-2-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 555157
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(n1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-14-3-2-4-16(21-14)12-23-13-20(11-17(23)19(25)26)7-9-22(10-8-20)18(24)15-5-6-15/h2-4,15,17H,5-13H2,1H3,(H,25,26)
• InChIKey: HOXUREDPQIXRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.30492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7295666
• LogD (pH = 7.4): -1.7453554
• Log P: -1.729631
• 摩尔折射率: 96.949 cm^3
• 极化性: 38.049316 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.96
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4