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

• ChemBase ID: 578469
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: n1c(snc1N(C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1snc(n1)N(C)C
• InChI: InChI=1S/C18H29N5O2S/c1-21(2)16-19-17(26-20-16)22-9-7-18(8-10-22)6-5-15(24)23(13-18)12-14-4-3-11-25-14/h14H,3-13H2,1-2H3
• InChIKey: RWNCWVUGPAVTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.213792
• LogD (pH = 7.4): 2.2152817
• Log P: 2.2153008
• Molar Refractivity: 104.773 cm^3
• Polarizability: 38.740177 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -3.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4