9-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 773503
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSc1cc(OC)ccc1)CC2)C(C)C
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H30N2O3S/c1-16(2)23-15-21(8-7-19(23)24)9-11-22(12-10-21)20(25)14-27-18-6-4-5-17(13-18)26-3/h4-6,13,16H,7-12,14-15H2,1-3H3
• InChIKey: VKHOKXVYLVZJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-{[(3-methoxyphenyl)thio]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.848024
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9087766
• LogD (pH = 7.4): 1.908777
• Log P: 1.908777
• Molar Refractivity: 109.4574 cm^3
• Polarizability: 42.635517 Å^3
• Polar Surface Area: 49.85 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: 2.99
• LOG S: -4.6
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5