8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 695572
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N5O2S/c1-27-23(31)29(14-4-5-18-8-12-25-13-9-18)22(30)24(27)10-15-28(16-11-24)17-21-26-19-6-2-3-7-20(19)32-21/h2-3,6-9,12-13H,4-5,10-11,14-17H2,1H3
• InChIKey: LDWAQNUXZBQDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.103516586
• LogD (pH = 7.4): 1.9319811
• Log P: 2.429981
• Molar Refractivity: 123.1524 cm^3
• Polarizability: 48.901253 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -4.19
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6