3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 865016
• Molecular Formular: C18H27N3O5S
• Molecular Mass: 397.48908
• Monoisotopic Mass: 397.16714198
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O5S/c1-26-17-5-4-15(27(19,24)25)8-16(17)18(23)21-10-13(14(11-21)12-22)9-20-6-2-3-7-20/h4-5,8,13-14,22H,2-3,6-7,9-12H2,1H3,(H2,19,24,25)/t13-,14-/m1/s1
• InChIKey: BFHDTWBWIMBUMV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
• Synonyms: 3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288326
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1686945
• LogD (pH = 7.4): -2.7880561
• Log P: -1.0832053
• Molar Refractivity: 102.9627 cm^3
• Polarizability: 40.132923 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.9
• LOG S: -2.64
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 6