methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 433575
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-3-5-13(6-4-12)15-10-22(17(23)9-20-19(25)26-2)11-16(15)21-18(24)14-7-8-14/h3-6,14-16H,7-11H2,1-2H3,(H,20,25)(H,21,24)/t15-,16+/m0/s1
• InChIKey: MKLWRVWMITUXOM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[(3S*,4R*)-3-[(cyclopropylcarbonyl)amino]-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8074814
• LogD (pH = 7.4): 0.8074812
• Log P: 0.8074815
• Molar Refractivity: 95.5984 cm^3
• Polarizability: 37.092777 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.06
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6