[(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 336024
• Molecular Formular: C18H31N5O2S
• Molecular Mass: 381.53604
• Monoisotopic Mass: 381.21984626
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(nc(s1)N)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C18H31N5O2S/c1-13-16(26-18(19)20-13)17(25)23-10-14(8-15(11-23)12-24)9-22-5-3-4-21(2)6-7-22/h14-15,24H,3-12H2,1-2H3,(H2,19,20)/t14-,15+/m1/s1
• InChIKey: YEMCXTSITAWSRY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283061
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.218674
• LogD (pH = 7.4): -2.688596
• Log P: -0.5449415
• Molar Refractivity: 106.0748 cm^3
• Polarizability: 40.03598 Å^3
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -3.4
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4