2-(pyridin-2-ylmethyl)-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 458937
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cscc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c24-18-4-6-20(15-23(18)13-17-3-1-2-9-21-17)7-10-22(11-8-20)19(25)16-5-12-26-14-16/h1-3,5,9,12,14H,4,6-8,10-11,13,15H2
• InChIKey: RZKAQPXXRVDDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-2-ylmethyl)-9-(3-thienylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5068097
• LogD (pH = 7.4): 1.5242686
• Log P: 1.5244961
• Molar Refractivity: 101.1312 cm^3
• Polarizability: 38.701046 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -1.37
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3