2-[2-(pyrrolidine-1-sulfonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 475314
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: S(=O)(=O)(N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C20H22N4O2S/c25-27(26,23-12-5-6-13-23)24-14-10-16-15-7-1-2-8-17(15)22-19(16)20(24)18-9-3-4-11-21-18/h1-4,7-9,11,20,22H,5-6,10,12-14H2
• InChIKey: YCKVHOMFZUJILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidine-1-sulfonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(pyrrolidine-1-sulfonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 1-pyridin-2-yl-2-(pyrrolidin-1-ylsulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8873801
• LogD (pH = 7.4): 1.8924859
• Log P: 1.8925514
• Molar Refractivity: 104.5344 cm^3
• Polarizability: 42.485588 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -1.13
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1