(1S,6R)-3-(5-methoxy-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 507891
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H21N3O2/c1-22-14-4-5-15-11(8-14)9-16(19-15)17(21)20-7-6-12-2-3-13(10-20)18-12/h4-5,8-9,12-13,18-19H,2-3,6-7,10H2,1H3/t12-,13+/m1/s1
• InChIKey: ZATQDTFYSNOUIX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(5-methoxy-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(5-methoxy-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(5-methoxy-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0546281
• LogD (pH = 7.4): -1.7488216
• Log P: 1.1816931
• Molar Refractivity: 84.8592 cm^3
• Polarizability: 33.84875 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.55
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2