(1S,5R)-3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 379006
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-12-16-9-14(21)4-6-17(16)22-18(12)20(26)23-10-13-3-5-15(11-23)24(19(13)25)7-8-27-2/h4,6,9,13,15,22H,3,5,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SYYVBIBMAKJCGI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1181614
• LogD (pH = 7.4): 2.1181612
• Log P: 2.1181617
• Molar Refractivity: 104.328 cm^3
• Polarizability: 40.872414 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.86
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4