8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 356269
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c(C(=O)N)cccn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncccc1C(=O)N)C1CC1
• InChI: InChI=1S/C19H24N4O4/c20-15(24)13-2-1-7-21-16(13)22-8-5-19(6-9-22)10-14(18(26)27)23(11-19)17(25)12-3-4-12/h1-2,7,12,14H,3-6,8-11H2,(H2,20,24)(H,26,27)
• InChIKey: KEAPQXSIECCLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-carbamoylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[3-(aminocarbonyl)-2-pyridinyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4849
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4948263
• LogD (pH = 7.4): -2.886323
• Log P: -1.0350561
• Molar Refractivity: 98.1575 cm^3
• Polarizability: 36.975914 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.83
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4