2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5-dimethyl-1H-indole

• ChemBase ID: 671061
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-15-8-9-21-20(10-15)16(2)22(24-21)23(27)26-14-18-11-19(26)13-25(18)12-17-6-4-3-5-7-17/h3-10,18-19,24H,11-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: USQZFCZOEBLUBK-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5-dimethyl-1H-indole
• Synonyms: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-3,5-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9257419
• LogD (pH = 7.4): 3.5542567
• Log P: 3.8964057
• Molar Refractivity: 108.8757 cm^3
• Polarizability: 42.659595 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.72
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3