2-cyclopropanecarbonyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 724941
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(cc(n1)C)NC)CC2
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H27N5O3/c1-12-9-15(20-2)22-18(21-12)23-7-5-19(6-8-23)10-14(17(26)27)24(11-19)16(25)13-3-4-13/h9,13-14H,3-8,10-11H2,1-2H3,(H,26,27)(H,20,21,22)
• InChIKey: OTVYQBZTWMLBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.445805
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0409485
• LogD (pH = 7.4): -1.1807172
• Log P: -1.0472143
• Molar Refractivity: 102.6316 cm^3
• Polarizability: 37.962627 Å^3
• Polar Surface Area: 98.66 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: 2.04
• LOG S: -3.67
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4