N-methyl-4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 575582
• Molecular Formular: C21H30N4S
• Molecular Mass: 370.5547
• Monoisotopic Mass: 370.21911798
• SMILES: n1c(scc1CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C21H30N4S/c1-22-20-23-19(15-26-20)14-25-10-8-21(9-11-25)12-18(13-24(2)16-21)17-6-4-3-5-7-17/h3-7,15,18H,8-14,16H2,1-2H3,(H,22,23)
• InChIKey: IPKHVDZTOSRSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1005466
• LogD (pH = 7.4): 0.6500454
• Log P: 3.1471558
• Molar Refractivity: 111.0572 cm^3
• Polarizability: 42.44811 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -3.41
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4