(1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 704521
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H21N3O2/c1-2-3-12-9(6-16-17-12)15(19)18-7-10-11(8-18)14-5-4-13(10)20-14/h6,10-11,13-14H,2-5,7-8H2,1H3,(H,16,17)/t10-,11+,13+,14-
• InChIKey: ATRHFOVKQPXCJH-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(3-propyl-1H-pyrazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8842815
• LogD (pH = 7.4): 0.8843928
• Log P: 0.8844314
• Molar Refractivity: 75.9519 cm^3
• Polarizability: 28.686346 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.57
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3