6-(1-benzothiophen-2-ylmethyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 834239
• Molecular Formular: C27H30N4OS
• Molecular Mass: 458.6183
• Monoisotopic Mass: 458.2140326
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: Cn1c(CCNC(=O)C2CC32CCN(CC3)Cc2cc3c(s2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C27H30N4OS/c1-30-23-8-4-3-7-22(23)29-25(30)10-13-28-26(32)21-17-27(21)11-14-31(15-12-27)18-20-16-19-6-2-5-9-24(19)33-20/h2-9,16,21H,10-15,17-18H2,1H3,(H,28,32)
• InChIKey: DDDXTLLSJZVEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-benzothien-2-ylmethyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65480375
• LogD (pH = 7.4): 2.3678966
• Log P: 4.080878
• Molar Refractivity: 132.4934 cm^3
• Polarizability: 53.745983 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6