4-{3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 480262
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@H]([C@@H](C3)CCC)N(C)C)ccc2)CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H31N3O3S/c1-4-6-17-14-23(15-19(17)21(2)3)20(24)16-7-5-8-18(13-16)22-9-11-27(25,26)12-10-22/h5,7-8,13,17,19H,4,6,9-12,14-15H2,1-3H3/t17-,19-/m1/s1
• InChIKey: IVCZXQBNEXUCDA-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3S*,4R*)-1-[3-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8514683
• LogD (pH = 7.4): -0.2833051
• Log P: 1.3749462
• Molar Refractivity: 109.1643 cm^3
• Polarizability: 42.490334 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -3.11
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5