4-{2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 573081
• Molecular Formular: C14H26N2O3S
• Molecular Mass: 302.43284
• Monoisotopic Mass: 302.1664137
• SMILES: S1(=O)(=O)CCC(CC(=O)N2C[C@@H]([C@H](C2)N)C(C)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)CC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C14H26N2O3S/c1-10(2)12-8-16(9-13(12)15)14(17)7-11-3-5-20(18,19)6-4-11/h10-13H,3-9,15H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AYRLMESCPMRWCX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{2-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• Synonyms: (3R*,4S*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.640729
• LogD (pH = 7.4): -2.3372846
• Log P: -0.7323423
• Molar Refractivity: 79.022 cm^3
• Polarizability: 31.991978 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.5
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3