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

• ChemBase ID: 413357
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@@H]([C@H](C3)N)CCC)ccc2)CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H27N3O3S/c1-2-4-15-12-21(13-17(15)19)18(22)14-5-3-6-16(11-14)20-7-9-25(23,24)10-8-20/h3,5-6,11,15,17H,2,4,7-10,12-13,19H2,1H3/t15-,17-/m0/s1
• InChIKey: QZRYEZLFBXGYJG-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3R*,4S*)-1-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.420622
• LogD (pH = 7.4): -1.422597
• Log P: 0.5593178
• Molar Refractivity: 99.095 cm^3
• Polarizability: 38.81488 Å^3
• Polar Surface Area: 83.71 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: -0.75
• LOG S: -2.53
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4