2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 788362
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(c3n[nH]cc3)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H26N4OS/c25-19-6-9-20(14-24(19)15-2-3-15)8-1-11-23(13-20)12-16-4-5-18(26-16)17-7-10-21-22-17/h4-5,7,10,15H,1-3,6,8-9,11-14H2,(H,21,22)
• InChIKey: NYKIHVIRNZEORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43700963
• LogD (pH = 7.4): 1.2284844
• Log P: 2.667505
• Molar Refractivity: 103.9456 cm^3
• Polarizability: 41.23993 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.85
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4