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

• ChemBase编号: 651653
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(nccc1)N
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccnc1N)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N4O3/c20-16-14(2-1-7-21-16)11-23-12-19(10-15(23)18(25)26)5-8-22(9-6-19)17(24)13-3-4-13/h1-2,7,13,15H,3-6,8-12H2,(H2,20,21)(H,25,26)
• InChIKey: MVBFVJKOJHAFQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2779164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3533318
• LogD (pH = 7.4): -2.185679
• Log P: -2.1868968
• 摩尔折射率: 97.8936 cm^3
• 极化性: 37.439568 Å^3
• 极化表面积: 99.76 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: 2
• Log P: -0.12
• LOG S: -5.09
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4