2-[(4-chlorophenyl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 497687
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccn1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H21ClN4O/c20-16-4-2-15(3-5-16)13-24-14-19(12-17(24)25)6-10-23(11-7-19)18-21-8-1-9-22-18/h1-5,8-9H,6-7,10-14H2
• InChIKey: WOQXVRMKPBYFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-(2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6028068
• LogD (pH = 7.4): 2.6050293
• Log P: 2.6050577
• Molar Refractivity: 99.0754 cm^3
• Polarizability: 37.46705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.61
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3