(2R,3R,6R)-5-(4-chloro-1H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 863316
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: N1(C(=O)c2c(c[nH]n2)Cl)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H21ClN4O/c20-15-10-21-22-16(15)19(25)24-11-14(12-4-2-1-3-5-12)18-17(24)13-6-8-23(18)9-7-13/h1-5,10,13-14,17-18H,6-9,11H2,(H,21,22)/t14-,17+,18+/m0/s1
• InChIKey: WWNDIGPSASRLOA-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(4-chloro-1H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(4-chloro-1H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.093933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.017198205
• LogD (pH = 7.4): 1.7824419
• Log P: 2.5022957
• Molar Refractivity: 98.0983 cm^3
• Polarizability: 37.407406 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.78
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2