8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 561288
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c1(c(nns1)C)CN1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1snnc1C
• InChI: InChI=1S/C20H27N5OS/c1-16-18(27-23-22-16)13-24-11-4-8-20(14-24)9-6-19(26)25(15-20)12-7-17-5-2-3-10-21-17/h2-3,5,10H,4,6-9,11-15H2,1H3
• InChIKey: ZFGCJAKKPIQKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5671496
• LogD (pH = 7.4): 1.1738781
• Log P: 1.6329259
• Molar Refractivity: 106.9153 cm^3
• Polarizability: 41.09477 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.26
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5