9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 551096
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1nnc(s1)C(C)C
• InChI: InChI=1S/C20H27N5OS/c1-15(2)18-22-23-19(27-18)24-10-7-20(8-11-24)6-5-17(26)25(14-20)13-16-4-3-9-21-12-16/h3-4,9,12,15H,5-8,10-11,13-14H2,1-2H3
• InChIKey: UDYKMGIFCUSEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2262268
• LogD (pH = 7.4): 2.2975068
• Log P: 2.2985168
• Molar Refractivity: 108.551 cm^3
• Polarizability: 40.694046 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.68
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4