3-{[(3S)-3-aminopyrrolidin-1-yl]sulfonyl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase ID: 481360
• Molecular Formular: C16H23FN4O3S
• Molecular Mass: 370.4422232
• Monoisotopic Mass: 370.14748984
• SMILES: S(=O)(=O)(N1C[C@H](CC1)N)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: N[C@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H23FN4O3S/c17-12-7-14(19-8-12)9-20-16(22)11-2-1-3-15(6-11)25(23,24)21-5-4-13(18)10-21/h1-3,6,12-14,19H,4-5,7-10,18H2,(H,20,22)/t12-,13-,14-/m0/s1
• InChIKey: AGRIPRUCQJJJSK-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-aminopyrrolidin-1-yl]sulfonyl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-[(3S)-3-aminopyrrolidin-1-ylsulfonyl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• Synonyms: 3-{[(3S)-3-aminopyrrolidin-1-yl]sulfonyl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9902315
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.8778815
• LogD (pH = 7.4): -4.305381
• Log P: -0.90328157
• Molar Refractivity: 92.0622 cm^3
• Polarizability: 36.387054 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.96
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4