N-(2-methyl-1,3-benzothiazol-5-yl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 465186
• Molecular Formular: C27H27N5O2S
• Molecular Mass: 485.60058
• Monoisotopic Mass: 485.18854613
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)c1cc(Cn3nccc3)ccc1)CC2
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C27H27N5O2S/c1-18-29-23-15-21(6-7-24(23)35-18)30-25(33)22-16-27(22)8-12-31(13-9-27)26(34)20-5-2-4-19(14-20)17-32-11-3-10-28-32/h2-7,10-11,14-15,22H,8-9,12-13,16-17H2,1H3,(H,30,33)
• InChIKey: DDZPHVLTCGTHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[3-(pyrazol-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3162806
• LogD (pH = 7.4): 3.3175979
• Log P: 3.317615
• Molar Refractivity: 147.8379 cm^3
• Polarizability: 52.436268 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -7.63
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5