9-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 369635
• Molecular Formular: C16H21Cl2N3O2
• Molecular Mass: 358.26284
• Monoisotopic Mass: 357.10108229
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(c(cc(c1)Cl)Cl)O)CC2
• Canonical SMILES: Clc1cc(CN2CCC3(CC2)N(C)CCNC3=O)c(c(c1)Cl)O
• InChI: InChI=1S/C16H21Cl2N3O2/c1-20-7-4-19-15(23)16(20)2-5-21(6-3-16)10-11-8-12(17)9-13(18)14(11)22/h8-9,22H,2-7,10H2,1H3,(H,19,23)
• InChIKey: QDPCJHULRXCKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(3,5-dichloro-2-hydroxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2009716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46408266
• LogD (pH = 7.4): 0.4919512
• Log P: 0.46332544
• Molar Refractivity: 92.5166 cm^3
• Polarizability: 35.94825 Å^3
• Polar Surface Area: 55.81 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: 1.62
• LOG S: -2.62
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2