1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 781656
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3O/c1-10-14(11(2)19-18-10)5-6-17(21)20-8-15-12-3-4-13(7-12)16(15)9-20/h12-13,15-16H,3-9H2,1-2H3,(H,18,19)/t12-,13+,15-,16+
• InChIKey: ZZTCDMDMNSOEJZ-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5545591
• LogD (pH = 7.4): 1.5579426
• Log P: 1.5579859
• Molar Refractivity: 83.5888 cm^3
• Polarizability: 31.779524 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -3.7
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3