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

• ChemBase编号: 748198
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1cccnc1N)C1CC1
• InChI: InChI=1S/C19H26N4O3/c20-16-14(2-1-7-21-16)11-22-8-5-19(6-9-22)10-15(18(25)26)23(12-19)17(24)13-3-4-13/h1-2,7,13,15H,3-6,8-12H2,(H2,20,21)(H,25,26)
• InChIKey: ALCICJLNOMRWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4807947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.228683
• LogD (pH = 7.4): -2.2068202
• Log P: -2.187276
• 摩尔折射率: 97.8936 cm^3
• 极化性: 37.43957 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: -0.22
• LOG S: -2.94
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4