methyl (2S,4R)-1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase ID: 474516
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C16H23N3O5S/c1-18-6-7-24-15-9-12(4-5-13(15)18)25(21,22)17-11-8-14(16(20)23-3)19(2)10-11/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
• InChIKey: WKTGWIDMVYZOAN-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.678258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23146936
• LogD (pH = 7.4): 0.38197428
• Log P: 0.38448033
• Molar Refractivity: 93.2201 cm^3
• Polarizability: 36.754 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.47
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4