(3S,4S)-4-cyclopropyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 632799
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1Cc2c(OCC1)cccc2)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O4/c22-18(21-10-15(13-5-6-13)16(11-21)19(23)24)12-20-7-8-25-17-4-2-1-3-14(17)9-20/h1-4,13,15-16H,5-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NTZZHQPYAQPKHB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.829071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3426841
• LogD (pH = 7.4): -2.0201864
• Log P: -1.336931
• Molar Refractivity: 92.241 cm^3
• Polarizability: 36.026443 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.43
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4