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

• ChemBase ID: 859846
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1nnc(s1)C(C)C
• InChI: InChI=1S/C18H28N4OS/c1-13(2)16-19-20-17(24-16)21-9-7-18(8-10-21)6-5-15(23)22(12-18)11-14-3-4-14/h13-14H,3-12H2,1-2H3
• InChIKey: HWBYVSYPVPSMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5722773
• LogD (pH = 7.4): 2.572293
• Log P: 2.5722933
• Molar Refractivity: 98.0373 cm^3
• Polarizability: 36.803936 Å^3
• Polar Surface Area: 49.33 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: 1.88
• LOG S: -3.35
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4