N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 576026
• Molecular Formular: C18H32N4
• Molecular Mass: 304.47348
• Monoisotopic Mass: 304.26269704
• SMILES: n1c(cc([nH]1)CCC)CN(C1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C18H32N4/c1-3-4-15-13-16(21-20-15)14-22(2)17-5-7-18(8-6-17)9-11-19-12-10-18/h13,17,19H,3-12,14H2,1-2H3,(H,20,21)
• InChIKey: KCHMIKJIAWDXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.289658
• LogD (pH = 7.4): -1.049288
• Log P: 2.7133434
• Molar Refractivity: 93.3087 cm^3
• Polarizability: 36.289406 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -3.21
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5