9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 702255
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: C(=O)(c1c(ccs1)C)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C22H27N3O2S/c1-17-6-15-28-20(17)21(27)24-13-8-22(9-14-24)7-2-19(26)25(16-22)12-5-18-3-10-23-11-4-18/h3-4,6,10-11,15H,2,5,7-9,12-14,16H2,1H3
• InChIKey: LIJZUZFGCFAKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-methyl-2-thienyl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2612536
• LogD (pH = 7.4): 2.3758101
• Log P: 2.3775463
• Molar Refractivity: 111.2337 cm^3
• Polarizability: 42.29944 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -2.6
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4