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

• ChemBase ID: 313814
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: N1(CC(=O)N2CCCCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C14H25N3O/c15-13-9-16(8-12(13)11-4-5-11)10-14(18)17-6-2-1-3-7-17/h11-13H,1-10,15H2/t12-,13+/m1/s1
• InChIKey: HOSMCOHJUBXSTM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6085753
• LogD (pH = 7.4): -1.8956368
• Log P: 0.057331897
• Molar Refractivity: 72.1105 cm^3
• Polarizability: 28.589474 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: 1.22
• LOG S: -2.08
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3