1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 638125
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C18H25N3O3/c1-24-14-5-2-4-13(10-14)15-11-21(12-16(15)19)18(23)7-9-20-8-3-6-17(20)22/h2,4-5,10,15-16H,3,6-9,11-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: OXLGGZXMFMLFDV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2899287
• LogD (pH = 7.4): -1.9542688
• Log P: -0.39385334
• Molar Refractivity: 91.0452 cm^3
• Polarizability: 35.59577 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.92
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5