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

• ChemBase ID: 717766
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-19-5-7-21(17-25(19)16-18-4-1-2-10-22-18)8-14-24(15-9-21)20(28)6-13-26-12-3-11-23-26/h1-4,10-12H,5-9,13-17H2
• InChIKey: RTTXNKPZXIIBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21150607
• LogD (pH = 7.4): 0.22909813
• Log P: 0.22932737
• Molar Refractivity: 116.4566 cm^3
• Polarizability: 40.740547 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.34
• LOG S: -2.28
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5