(3R,5S)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 827003
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)N)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C14H18ClN3O2/c15-10-1-2-13-9(5-10)8-18(3-4-20-13)14(19)12-6-11(16)7-17-12/h1-2,5,11-12,17H,3-4,6-8,16H2/t11-,12+/m1/s1
• InChIKey: JOTBNUYXEKUUQX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1456385
• LogD (pH = 7.4): -2.0130804
• Log P: 0.28801027
• Molar Refractivity: 76.5669 cm^3
• Polarizability: 30.418587 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.19
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1