N,2-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 703332
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1ccc(cc1)n1cccn1)C)CCNCC2
• InChI: InChI=1S/C21H29N5O/c1-24(15-17-4-6-18(7-5-17)26-13-3-10-23-26)20(27)19-14-21(16-25(19)2)8-11-22-12-9-21/h3-7,10,13,19,22H,8-9,11-12,14-16H2,1-2H3
• InChIKey: BMCHPFHRHCGHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N,2-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7802057
• LogD (pH = 7.4): -2.5562186
• Log P: 1.3396372
• Molar Refractivity: 108.0488 cm^3
• Polarizability: 42.31466 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.79
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4