(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 757534
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H21N3O2/c20-16(21)15-9-19(8-14-11-5-18-6-12(11)14)7-13(15)10-1-3-17-4-2-10/h1-4,11-15,18H,5-9H2,(H,20,21)/t11-,12+,13-,14+,15+/m0/s1
• InChIKey: CHLGIPKBSMIHAA-XPABHHOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.205006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.239474
• LogD (pH = 7.4): -5.4008718
• Log P: -2.9777837
• Molar Refractivity: 78.9381 cm^3
• Polarizability: 31.06498 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -1.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4