4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 555266
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-25-14-4-2-3-13(9-14)16-10-21(11-17(16)19)18(22)12-5-7-15(8-6-12)26(20,23)24/h2-9,16-17H,10-11,19H2,1H3,(H2,20,23,24)/t16-,17+/m1/s1
• InChIKey: VKUSZAJMPVJSBL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.986716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4104066
• LogD (pH = 7.4): -1.0714087
• Log P: 0.16608526
• Molar Refractivity: 98.5787 cm^3
• Polarizability: 38.732903 Å^3
• Polar Surface Area: 115.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.19
• Polar Surface Area: 115.72 Å^2
• Rotatable Bonds: 4