(1R,3s,6r,8S)-4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 508066
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CC(c1nccn1Cc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C21H29N5O/c1-13(2)20-22-3-4-25(20)12-17-10-19(24-23-17)21(27)26-11-16-6-14-5-15(7-16)9-18(26)8-14/h3-4,10,13-16,18H,5-9,11-12H2,1-2H3,(H,23,24)/t14-,15+,16+,18-
• InChIKey: PXTUZJBZNBTKIQ-FIDQPZAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.506321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9168806
• LogD (pH = 7.4): 2.7301178
• Log P: 2.8785625
• Molar Refractivity: 105.2781 cm^3
• Polarizability: 39.828663 Å^3
• Polar Surface Area: 66.81 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: 1.04
• LOG S: -2.77
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4