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

• ChemBase ID: 538613
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cocc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C20H23ClN2O2/c21-18-3-1-16(2-4-18)13-23-15-20(11-19(23)24)6-8-22(9-7-20)12-17-5-10-25-14-17/h1-5,10,14H,6-9,11-13,15H2
• InChIKey: XUXQQFYRTITABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-(3-furylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06457959
• LogD (pH = 7.4): 1.8331634
• Log P: 2.8233805
• Molar Refractivity: 99.0926 cm^3
• Polarizability: 38.338295 Å^3
• Polar Surface Area: 36.69 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: 3.13
• LOG S: -4.49
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4