1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-hydroxypropan-1-one

• ChemBase ID: 468585
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c22-8-5-17(23)21-10-14(13-1-2-15-16(9-13)25-11-24-15)19-18(21)12-3-6-20(19)7-4-12/h1-2,9,12,14,18-19,22H,3-8,10-11H2/t14-,18-,19-/m1/s1
• InChIKey: FGSGEMBRKVLQJZ-NIKGAXFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• Synonyms: 3-[(2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9774703
• LogD (pH = 7.4): -0.22670296
• Log P: 0.39704037
• Molar Refractivity: 91.4761 cm^3
• Polarizability: 36.080738 Å^3
• Polar Surface Area: 62.24 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: 1.48
• LOG S: -2.98
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3