(4aR,8aR)-4-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 653107
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCO[C@H]2[C@H]1CCCC2)N1CCCC1
• InChI: InChI=1S/C19H26N2O4S/c22-19(20-10-3-4-11-20)15-6-5-7-16(14-15)26(23,24)21-12-13-25-18-9-2-1-8-17(18)21/h5-7,14,17-18H,1-4,8-13H2/t17-,18-/m1/s1
• InChIKey: TYDVSLNCJSKHIW-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.926387
• LogD (pH = 7.4): 1.9263871
• Log P: 1.9263871
• Molar Refractivity: 99.58 cm^3
• Polarizability: 39.076534 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -3.39
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2