4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 816542
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-14-4-2-3-13(9-14)15-10-19(11-16(15)18)17(20)12-5-7-24(21,22)8-6-12/h2-4,9,12,15-16H,5-8,10-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: KSZFQMAUPQUTJR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: (3R*,4S*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4236276
• LogD (pH = 7.4): -1.8625958
• Log P: -0.6763988
• Molar Refractivity: 91.8555 cm^3
• Polarizability: 36.738415 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.99
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3