9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862719
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H33N5O/c1-3-12-28-17-21(19(2)25-28)16-26-13-8-23(9-14-26)7-4-22(29)27(18-23)15-20-5-10-24-11-6-20/h5-6,10-11,17H,3-4,7-9,12-16,18H2,1-2H3
• InChIKey: RRHMEJOJNYSBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3-methyl-1-propylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2520506
• LogD (pH = 7.4): 0.60482866
• Log P: 1.7445472
• Molar Refractivity: 126.986 cm^3
• Polarizability: 44.564842 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.13
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6