N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 773266
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(C(=O)NCc2cc(c(OC(C)C)cc2)OC)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cc(CNC(=O)C2CC3(CN2C)CCNCC3)ccc1OC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)27-18-6-5-16(11-19(18)26-4)13-23-20(25)17-12-21(14-24(17)3)7-9-22-10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3,(H,23,25)
• InChIKey: WMAWGXXJFOVCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(4-isopropoxy-3-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(4-isopropoxy-3-methoxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.294427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4345946
• LogD (pH = 7.4): -2.1858802
• Log P: 1.488183
• Molar Refractivity: 106.8842 cm^3
• Polarizability: 42.10479 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -3.21
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6