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

• ChemBase ID: 569023
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: n1c(snc1N(C)C)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CN(c1nsc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5OS/c1-24(2)19-22-20(28-23-19)25-14-11-21(12-15-25)10-8-18(27)26(16-21)13-9-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: OOAQYBJBADCDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8083382
• LogD (pH = 7.4): 3.809827
• Log P: 3.809846
• Molar Refractivity: 115.8859 cm^3
• Polarizability: 42.785572 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.89
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5