8-(6-chloro-1,3-benzothiazol-2-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 853880
• Molecular Formular: C19H24ClN3OS
• Molecular Mass: 377.93136
• Monoisotopic Mass: 377.13286108
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C19H24ClN3OS/c1-13(2)23-12-19(8-6-17(23)24)7-3-9-22(11-19)18-21-15-5-4-14(20)10-16(15)25-18/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: SGDJHXIQWPDNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-chloro-1,3-benzothiazol-2-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-chloro-1,3-benzothiazol-2-yl)-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-chloro-1,3-benzothiazol-2-yl)-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.323245
• LogD (pH = 7.4): 4.323639
• Log P: 4.323644
• Molar Refractivity: 102.0109 cm^3
• Polarizability: 40.46723 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -5.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2