8-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 503134
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(N2CCC3(CC(NC3)C(=O)O)CC2)cc(C(=O)NC2CC2)ccn1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N4O3/c23-16(21-13-1-2-13)12-3-6-19-15(9-12)22-7-4-18(5-8-22)10-14(17(24)25)20-11-18/h3,6,9,13-14,20H,1-2,4-5,7-8,10-11H2,(H,21,23)(H,24,25)
• InChIKey: WDFRJCIAGDDYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{4-[(cyclopropylamino)carbonyl]-2-pyridinyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3740226
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8354344
• LogD (pH = 7.4): -1.7756292
• Log P: -1.7751412
• 摩尔折射率: 93.3003 cm^3
• 极化性: 35.39772 Å^3
• 极化表面积: 94.56 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: 3
• Log P: -2.18
• LOG S: -3.23
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4