2-cyclopropanecarbonyl-8-(3,5-difluoropyridine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 409637
• Molecular Formular: C19H21F2N3O4
• Molecular Mass: 393.3845464
• Monoisotopic Mass: 393.15001261
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H21F2N3O4/c20-12-7-13(21)15(22-9-12)17(26)23-5-3-19(4-6-23)8-14(18(27)28)24(10-19)16(25)11-1-2-11/h7,9,11,14H,1-6,8,10H2,(H,27,28)
• InChIKey: MXVRTRBCIJRCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(3,5-difluoropyridine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(3,5-difluoropyridine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[(3,5-difluoro-2-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3963602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2777812
• LogD (pH = 7.4): -2.5905213
• Log P: 0.813325
• Molar Refractivity: 93.2696 cm^3
• Polarizability: 35.37478 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: -0.95
• LOG S: -2.57
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3