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

• ChemBase ID: 594880
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N5OS/c1-2-5-18-23-24-20(28-18)25-14-10-21(11-15-25)9-7-19(27)26(16-21)13-8-17-6-3-4-12-22-17/h3-4,6,12H,2,5,7-11,13-16H2,1H3
• InChIKey: XOIUDMSMKLJSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4745924
• LogD (pH = 7.4): 2.517999
• Log P: 2.5185838
• Molar Refractivity: 112.7547 cm^3
• Polarizability: 42.533337 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.41
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6