2-(cyclopropylmethyl)-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 524892
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: c1(c(nns1)C(C)C)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C19H30N4OS/c1-14(2)18-16(25-21-20-18)11-22-9-3-7-19(12-22)8-6-17(24)23(13-19)10-15-4-5-15/h14-15H,3-13H2,1-2H3
• InChIKey: JJQOXQHNKHMDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55565464
• LogD (pH = 7.4): 2.286235
• Log P: 2.83174
• Molar Refractivity: 101.4258 cm^3
• Polarizability: 39.037903 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.31
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5