1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 528442
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-2-4-18(5-3-17)20-16-26(21(27)8-9-24-12-14-28-15-13-24)22-19-6-10-25(11-7-19)23(20)22/h2-5,19-20,22-23H,6-16H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: DQISVSAEZLZYNP-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(morpholin-4-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-(3-morpholin-4-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.637248
• LogD (pH = 7.4): 0.51422846
• Log P: 1.7774744
• Molar Refractivity: 111.5517 cm^3
• Polarizability: 43.596874 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.11
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4