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

• ChemBase ID: 596988
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)C)CC2
• Canonical SMILES: Cc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-4-7-19-17(20-12)21-8-5-18(6-9-21)10-14(16(24)25)22(11-18)15(23)13-2-3-13/h4,7,13-14H,2-3,5-6,8-11H2,1H3,(H,24,25)
• InChIKey: LDYVBMYFYSKFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(4-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(4-methyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3802001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95850813
• LogD (pH = 7.4): -2.3208375
• Log P: 0.07717891
• Molar Refractivity: 92.1243 cm^3
• Polarizability: 34.977646 Å^3
• Polar Surface Area: 86.63 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: 1.16
• LOG S: -2.7
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3