1-(2-{1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 347568
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)[C@@H](Cc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCC(CC1)CCN1CCCC1=O)N
• InChI: InChI=1S/C20H28ClN3O2/c21-17-5-3-16(4-6-17)14-18(22)20(26)24-12-8-15(9-13-24)7-11-23-10-1-2-19(23)25/h3-6,15,18H,1-2,7-14,22H2/t18-/m1/s1
• InChIKey: WBDTWDJZXQOTSC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[1-(4-chloro-D-phenylalanyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7546504
• LogD (pH = 7.4): 0.9395468
• Log P: 1.6299883
• Molar Refractivity: 103.6503 cm^3
• Polarizability: 40.46493 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.8
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6