2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 606386
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nccs1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2nccs2)CCC1=O
• InChI: InChI=1S/C19H29N3O2S/c23-16-3-1-15(2-4-16)22-14-19(6-5-18(22)24)7-10-21(11-8-19)13-17-20-9-12-25-17/h9,12,15-16,23H,1-8,10-11,13-14H2/t15-,16-
• InChIKey: AHDZVZIXJZDGDM-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(1r,4r)-4-hydroxycyclohexyl]-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(trans-4-hydroxycyclohexyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.976465
• LogD (pH = 7.4): 0.6293757
• Log P: 0.94369715
• Molar Refractivity: 98.9819 cm^3
• Polarizability: 38.75332 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.47
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3