3,7-dimethyl-11-[4-(1H-pyrazol-5-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 501002
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)c2ccc(c3[nH]ncc3)cc2)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H29N5O/c1-24-14-9-21(10-15-24)16-26(13-3-12-25(21)2)20(27)18-6-4-17(5-7-18)19-8-11-22-23-19/h4-8,11H,3,9-10,12-16H2,1-2H3,(H,22,23)
• InChIKey: VJBGRQSDNIOTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-[4-(1H-pyrazol-5-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-[4-(2H-pyrazol-3-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-[4-(1H-pyrazol-5-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.560525
• LogD (pH = 7.4): -0.9003346
• Log P: 1.0003029
• Molar Refractivity: 109.8871 cm^3
• Polarizability: 42.780033 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.22
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2