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

• ChemBase ID: 839986
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-26-14-4-7-19-17(20-14)21-8-5-18(6-9-21)10-13(16(24)25)22(11-18)15(23)12-2-3-12/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,24,25)
• InChIKey: JEJRTJJAMNWMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.351382
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6766397
• LogD (pH = 7.4): -2.0133119
• Log P: 0.1125201
• Molar Refractivity: 94.3095 cm^3
• Polarizability: 35.77194 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -3.13
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4