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

• ChemBase ID: 604989
• Molecular Formular: C30H31N5O2S
• Molecular Mass: 525.66444
• Monoisotopic Mass: 525.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C30H31N5O2S/c36-28-30(14-18-33(19-15-30)22-27-32-25-12-4-5-13-26(25)38-27)35(21-24-8-2-1-3-9-24)29(37)34(28)17-7-11-23-10-6-16-31-20-23/h1-6,8-10,12-13,16,20H,7,11,14-15,17-19,21-22H2
• InChIKey: FQGSUPDOWSDAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-[3-(3-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): 1.8599913
• LogD (pH = 7.4): 3.6624432
• Log P: 4.154454
• Molar Refractivity: 147.765 cm^3
• Polarizability: 58.49822 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -5.36
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8