7-methyl-11-[3-(1H-pyrazol-1-yl)propyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 488472
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: C12(N(CCCN(C1)CCCn1nccc1)C)CCNCC2
• Canonical SMILES: CN1CCCN(CC21CCNCC2)CCCn1cccn1
• InChI: InChI=1S/C16H29N5/c1-19-10-3-11-20(12-4-14-21-13-2-7-18-21)15-16(19)5-8-17-9-6-16/h2,7,13,17H,3-6,8-12,14-15H2,1H3
• InChIKey: ASQGTYOOLPOKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-11-[3-(1H-pyrazol-1-yl)propyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7-methyl-11-[3-(pyrazol-1-yl)propyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 7-methyl-11-[3-(1H-pyrazol-1-yl)propyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.7946663
• LogD (pH = 7.4): -5.652346
• Log P: -0.045683645
• Molar Refractivity: 98.8074 cm^3
• Polarizability: 34.12605 Å^3
• Polar Surface Area: 36.33 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: 1.22
• LOG S: -1.36
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4