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

• ChemBase ID: 433728
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2ncccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccccn1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H23N3O4/c23-16(13-4-5-13)21-9-6-19(7-10-21)11-15(18(25)26)22(12-19)17(24)14-3-1-2-8-20-14/h1-3,8,13,15H,4-7,9-12H2,(H,25,26)
• InChIKey: JAUHVDLEUGWLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(2-pyridinylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4008753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5625651
• LogD (pH = 7.4): -2.8757548
• Log P: 0.52792114
• Molar Refractivity: 92.8368 cm^3
• Polarizability: 35.819267 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -2.42
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3