8-(2-aminopyridine-4-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 615612
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c20-15-9-13(3-6-21-15)16(24)22-7-4-19(5-8-22)10-14(18(26)27)23(11-19)17(25)12-1-2-12/h3,6,9,12,14H,1-2,4-5,7-8,10-11H2,(H2,20,21)(H,26,27)
• InChIKey: OWYSPWNZZDAZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-aminopyridine-4-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-aminopyridine-4-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-aminoisonicotinoyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.589743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9313565
• LogD (pH = 7.4): -3.3642147
• Log P: -1.4339515
• 摩尔折射率: 98.2227 cm^3
• 极化性: 36.97538 Å^3
• 极化表面积: 116.83 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: 2
• Log P: -0.99
• LOG S: -2.38
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 3