N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 524608
• Molecular Formular: C14H28N2O4S
• Molecular Mass: 320.44812
• Monoisotopic Mass: 320.17697839
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)CCCO)C(C)C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H28N2O4S/c1-11(2)12-9-16(6-4-7-17)10-13(12)15-14(18)5-8-21(3,19)20/h11-13,17H,4-10H2,1-3H3,(H,15,18)/t12-,13+/m1/s1
• InChIKey: PDPVLCZGIIBCMU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.552815
• LogD (pH = 7.4): -1.8796394
• Log P: -1.4694376
• Molar Refractivity: 83.2623 cm^3
• Polarizability: 33.361588 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.21
• LOG S: -1.81
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8