1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(azocan-1-yl)ethan-1-one

• ChemBase ID: 457695
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)CN2CCCCCCC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CN1CCCCCCC1
• InChI: InChI=1S/C19H29N3O/c20-18-14-22(13-17(18)16-9-5-4-6-10-16)19(23)15-21-11-7-2-1-3-8-12-21/h4-6,9-10,17-18H,1-3,7-8,11-15,20H2/t17-,18+/m1/s1
• InChIKey: UTVLEODTPAEVQL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(azocan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(azocan-1-yl)ethanone
• Synonyms: (3R*,4S*)-1-(azocan-1-ylacetyl)-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9865048
• LogD (pH = 7.4): -0.9189989
• Log P: 1.8124113
• Molar Refractivity: 94.0601 cm^3
• Polarizability: 37.086617 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.17
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3