9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 401838
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C24H31N3O/c1-19-3-4-20(2)22(15-19)17-26-13-9-24(10-14-26)8-5-23(28)27(18-24)16-21-6-11-25-12-7-21/h3-4,6-7,11-12,15H,5,8-10,13-14,16-18H2,1-2H3
• InChIKey: ITNXMWSRQDZUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,5-dimethylbenzyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Log P: 3.3328295
• Molar Refractivity: 114.3009 cm^3
• Polarizability: 44.101654 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1496143
• LogD (pH = 7.4): 1.2790121

供应商提供(Chembridge)

• Log P: 3.03
• LOG S: -3.24
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0