4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 766762
• Molecular Formular: C18H28ClN3O2S
• Molecular Mass: 385.95182
• Monoisotopic Mass: 385.15907583
• SMILES: C12(N(CCN(C1)Cc1sc(cc1)Cl)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H28ClN3O2S/c1-20-9-10-21(13-15-3-4-16(19)25-15)14-18(20)6-5-17(23)22(8-7-18)11-12-24-2/h3-4H,5-14H2,1-2H3
• InChIKey: DHRBFRIGYGCLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(5-chloro-2-thienyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8767049
• LogD (pH = 7.4): 0.88902026
• Log P: 1.913746
• Molar Refractivity: 102.1597 cm^3
• Polarizability: 40.208496 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.39
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5