1-{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase ID: 689128
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N4O4/c1-23(2)21(27)22-10-18(26)25-11-15(14-3-4-16-17(9-14)29-12-28-16)20-19(25)13-5-7-24(20)8-6-13/h3-4,9,13,15,19-20H,5-8,10-12H2,1-2H3,(H,22,27)/t15-,19+,20+/m0/s1
• InChIKey: HDZGAWLDSJJBQG-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-3,3-dimethylurea
• Synonyms: N'-{2-[(2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.59267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3665433
• LogD (pH = 7.4): -0.6197874
• Log P: -0.014200971
• Molar Refractivity: 106.3481 cm^3
• Polarizability: 41.50715 Å^3
• Polar Surface Area: 74.35 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.68
• Polar Surface Area: 74.35 Å^2