N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase ID: 495725
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCNCC2)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H27ClN4O2/c1-22-10-3-11-23(13-18(22)6-8-20-9-7-18)17(24)21-14-4-5-16(25-2)15(19)12-14/h4-5,12,20H,3,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: MBHNWPSPACFBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.683127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.703967
• LogD (pH = 7.4): -1.4583855
• Log P: 1.2457424
• Molar Refractivity: 101.6206 cm^3
• Polarizability: 38.929523 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.06
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2