N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 521617
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C1CC1)c1nnccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1cccnn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)8-6-15(20)17-13-10-19(9-12(13)11-4-5-11)14-3-2-7-16-18-14/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: ZSJNFAUOISXWEZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(3-pyridazinyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884308
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0293225
• LogD (pH = 7.4): -1.0150707
• Log P: -1.0148859
• Molar Refractivity: 88.8208 cm^3
• Polarizability: 33.93766 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.45
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6