N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide

• ChemBase ID: 562136
• Molecular Formular: C14H29N3O4S
• Molecular Mass: 335.46276
• Monoisotopic Mass: 335.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C(C)C)C
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C14H29N3O4S/c1-11(2)12-8-17(22(5,19)20)9-13(12)15-14(18)10-16(3)6-7-21-4/h11-13H,6-10H2,1-5H3,(H,15,18)/t12-,13+/m1/s1
• InChIKey: LBAXBNJIMHKVFE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• Synonyms: N~1~-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.221249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.738731
• LogD (pH = 7.4): -1.2647479
• Log P: -1.0623984
• Molar Refractivity: 85.859 cm^3
• Polarizability: 34.585266 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.64
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7