1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 530439
• Molecular Formular: C22H39N3O
• Molecular Mass: 361.56456
• Monoisotopic Mass: 361.30931288
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C22H39N3O/c1-19(26)24-13-8-21(9-14-24)25-15-11-22(18-25)10-5-12-23(17-22)16-20-6-3-2-4-7-20/h20-21H,2-18H2,1H3
• InChIKey: KFCFWFKIEXEKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidin-1-yl}ethanone
• Synonyms: 2-(1-acetyl-4-piperidinyl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -1.57
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): -4.0624123
• LogD (pH = 7.4): -1.8877288
• Log P: 2.1059356
• Molar Refractivity: 108.237 cm^3
• Polarizability: 42.603836 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3