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

• ChemBase ID: 680488
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H29N3O2/c1-18-3-4-21(15-19(18)2)23(29)26-13-9-24(10-14-26)8-5-22(28)27(17-24)16-20-6-11-25-12-7-20/h3-4,6-7,11-12,15H,5,8-10,13-14,16-17H2,1-2H3
• InChIKey: QRRRVXYNJUMGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5798209
• LogD (pH = 7.4): 2.6878054
• Log P: 2.689425
• Molar Refractivity: 114.63 cm^3
• Polarizability: 43.546253 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.21
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3