3-{[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase ID: 513858
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N4O2/c23-22-16(2-1-7-24-22)11-26-12-17(15-3-4-18-19(10-15)28-13-27-18)21-20(26)14-5-8-25(21)9-6-14/h1-4,7,10,14,17,20-21H,5-6,8-9,11-13H2,(H2,23,24)/t17-,20-,21-/m1/s1
• InChIKey: IKGRYAWVKCIRHG-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5213633
• LogD (pH = 7.4): 0.058985077
• Log P: 2.0227137
• Molar Refractivity: 108.2729 cm^3
• Polarizability: 41.82626 Å^3
• Polar Surface Area: 63.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -2.6
• Polar Surface Area: 63.85 Å^2
• Rotatable Bonds: 3