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

• ChemBase ID: 441970
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O4/c1-13(2)22(27)23-10-19(26)25-11-16(15-3-4-17-18(9-15)29-12-28-17)21-20(25)14-5-7-24(21)8-6-14/h3-4,9,13-14,16,20-21H,5-8,10-12H2,1-2H3,(H,23,27)/t16-,20+,21+/m0/s1
• InChIKey: YBTNAMLWYGRIFW-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{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}-2-methylpropanamide
• IUPAC Traditional name: N-{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}-2-methylpropanamide
• 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}-2-methylpropanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.720645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2368275
• LogD (pH = 7.4): 0.50992584
• Log P: 1.1155145
• Molar Refractivity: 107.0794 cm^3
• Polarizability: 42.193478 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -4.03
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4