N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide

• ChemBase ID: 586851
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCN1CCCCCC1)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C)CCN1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17(25)24-15-19(18-9-5-4-6-10-18)20(16-24)22-21(26)11-14-23-12-7-2-3-8-13-23/h4-6,9-10,19-20H,2-3,7-8,11-16H2,1H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: JFVKTKTXXDOBGZ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-phenyl-3-pyrrolidinyl]-3-(1-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.830444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.013144
• LogD (pH = 7.4): -0.941669
• Log P: 1.423702
• Molar Refractivity: 103.6023 cm^3
• Polarizability: 40.436314 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.19
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5