N,4-dimethyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 590203
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4OS/c1-12(2)7-8-21-9-14-5-6-15(21)11-22(10-14)17(23)16-13(3)20-18(19-4)24-16/h7,14-15H,5-6,8-11H2,1-4H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: IAWRETGUOQRGPM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20005605
• LogD (pH = 7.4): 1.5422746
• Log P: 2.1293206
• Molar Refractivity: 101.1706 cm^3
• Polarizability: 37.619003 Å^3
• Polar Surface Area: 48.47 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: 1.79
• LOG S: -3.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4