2-[3-(dimethylamino)propyl]-9-(naphthalen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 486955
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c(cc1)cccc3)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2ccc3c(c2)cccc3)CCC1=O)C
• InChI: InChI=1S/C25H35N3O/c1-26(2)14-5-15-28-20-25(11-10-24(28)29)12-16-27(17-13-25)19-21-8-9-22-6-3-4-7-23(22)18-21/h3-4,6-9,18H,5,10-17,19-20H2,1-2H3
• InChIKey: LIGGIWJMZVQEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-(naphthalen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-(naphthalen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-(2-naphthylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.772879
• LogD (pH = 7.4): -0.8966838
• Log P: 2.867267
• Molar Refractivity: 121.0975 cm^3
• Polarizability: 48.34241 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.1
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6