10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 575103
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H19N3O2/c25-20-15-6-3-5-14-9-12-23(19(14)15)13-16(20)21(26)24-11-4-8-18(24)17-7-1-2-10-22-17/h1-3,5-7,10,13,18H,4,8-9,11-12H2
• InChIKey: ZTLPWTKOYQYUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC Traditional name: 10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.245167
• LogD (pH = 7.4): 2.259247
• Log P: 2.2594297
• Molar Refractivity: 99.4728 cm^3
• Polarizability: 37.324944 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -1.12
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2