2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 773067
• Molecular Formular: C19H34N4O
• Molecular Mass: 334.49946
• Monoisotopic Mass: 334.27326173
• SMILES: n1n(c(cc1C)C)CCCN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H34N4O/c1-17-14-18(2)23(20-17)10-5-9-21-11-7-19(15-21)6-4-8-22(16-19)12-13-24-3/h14H,4-13,15-16H2,1-3H3
• InChIKey: JKMZRCNNEZCYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -1.96
• Polar Surface Area: 33.53 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.325297
• LogD (pH = 7.4): -1.8019799
• Log P: 1.3114485
• Molar Refractivity: 111.4122 cm^3
• Polarizability: 38.651237 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7