8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 348450
• Molecular Formular: C24H34N4O2S
• Molecular Mass: 442.61736
• Monoisotopic Mass: 442.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(C)C)C
• InChI: InChI=1S/C24H34N4O2S/c1-17(2)9-12-28-23(30)27(15-18(3)4)22(29)24(28)10-13-26(14-11-24)16-21-25-19-7-5-6-8-20(19)31-21/h5-8,17-18H,9-16H2,1-4H3
• InChIKey: GXPIGAALYQOVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8565309
• LogD (pH = 7.4): 3.5640118
• Log P: 4.0451717
• Molar Refractivity: 123.5071 cm^3
• Polarizability: 49.41449 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -4.63
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5