2-cyclopropyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 704453
• Molecular Formular: C24H31N3
• Molecular Mass: 361.52304
• Monoisotopic Mass: 361.25179801
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(Cc1ccncc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CN(CC2(C1)CCN(CC2)Cc1ccncc1)C1CC1
• InChI: InChI=1S/C24H31N3/c1-2-4-21(5-3-1)22-16-24(19-27(18-22)23-6-7-23)10-14-26(15-11-24)17-20-8-12-25-13-9-20/h1-5,8-9,12-13,22-23H,6-7,10-11,14-19H2
• InChIKey: GPNJNGQTXLRBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-cyclopropyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-cyclopropyl-4-phenyl-9-(4-pyridinylmethyl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5696566
• LogD (pH = 7.4): 0.37293366
• Log P: 3.497755
• Molar Refractivity: 111.7582 cm^3
• Polarizability: 43.813652 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -2.48
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4