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

• ChemBase ID: 690859
• Molecular Formular: C19H33N5OS
• Molecular Mass: 379.56322
• Monoisotopic Mass: 379.2405817
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)c2nnc(s2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C19H33N5OS/c1-15(2)17-20-21-18(26-17)23-12-8-19(9-13-23)7-6-16(25)24(14-19)11-5-10-22(3)4/h15H,5-14H2,1-4H3
• InChIKey: SWBPRJSXDINNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.453418
• LogD (pH = 7.4): -0.021960907
• Log P: 1.8703202
• Molar Refractivity: 108.9798 cm^3
• Polarizability: 40.890545 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -3.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6