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

• ChemBase ID: 326731
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(6-amino-3-pyridinyl)carbonyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5654352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9280342
• LogD (pH = 7.4): -3.3328774
• Log P: -1.5348315
• Molar Refractivity: 98.2227 cm^3
• Polarizability: 36.975037 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.65
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 3