N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide

• ChemBase ID: 846594
• Molecular Formular: C15H29N3O4S
• Molecular Mass: 347.47346
• Monoisotopic Mass: 347.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)N[C@H]1CN(C(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCC(CC1)OC)C(=O)C
• InChI: InChI=1S/C15H29N3O4S/c1-4-5-13-10-17(12(2)19)11-15(13)16-23(20,21)18-8-6-14(22-3)7-9-18/h13-16H,4-11H2,1-3H3/t13-,15-/m0/s1
• InChIKey: ZRCTVCDXNAWRKI-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-4-methoxy-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7968936
• LogD (pH = 7.4): -0.7973268
• Log P: -0.796888
• Molar Refractivity: 88.4825 cm^3
• Polarizability: 35.701435 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -3.01
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4