8-(6-aminopyridine-3-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 326731
• 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)c1cnc(cc1)N)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c20-15-4-3-13(10-21-15)16(24)22-7-5-19(6-8-22)9-14(18(26)27)23(11-19)17(25)12-1-2-12/h3-4,10,12,14H,1-2,5-9,11H2,(H2,20,21)(H,26,27)
• InChIKey: QERXMPAAJKQKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5654352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9280342
• LogD (pH = 7.4): -3.3328774
• Log P: -1.5348315
• 摩尔折射率: 98.2227 cm^3
• 极化性: 36.975037 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: -0.68
• LOG S: -2.65
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 3