methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 401695
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1ccccn1
• InChI: InChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZDDHBXJWBWLARN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[(2S,4R)-2-[(dimethylamino)carbonyl]-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0233802
• LogD (pH = 7.4): 2.5084922
• Log P: 2.717884
• Molar Refractivity: 111.818 cm^3
• Polarizability: 43.24003 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -2.64
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6