(1R,3s,6r,8S)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 353410
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H29N3O2/c1-25-13-19(14-26-12-17-7-15-6-16(8-17)10-20(26)9-15)23(24-25)18-2-3-21-22(11-18)28-5-4-27-21/h2-3,11,13,15-17,20H,4-10,12,14H2,1H3/t15-,16+,17+,20-
• InChIKey: NPGDMQZMFMHFIX-LUCUAQJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3S*,6R*,8S*)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0532624
• LogD (pH = 7.4): 2.8274562
• Log P: 3.6897335
• Molar Refractivity: 120.2749 cm^3
• Polarizability: 43.7575 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.22
• LOG S: -4.56
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3