2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 741370
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H29N5O3/c1-14-11-16(20)24(21-14)12-17(25)22-8-6-19(13-22)5-2-7-23(18(19)26)15-3-9-27-10-4-15/h11,15H,2-10,12-13,20H2,1H3
• InChIKey: SEYLRGLMOIQPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1985197
• LogD (pH = 7.4): -1.1759661
• Log P: -1.175671
• Molar Refractivity: 112.2952 cm^3
• Polarizability: 38.637665 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.16
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 3