N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 674889
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-12-3-5-13(6-4-12)15-10-21(17(22)9-19-2)11-16(15)20-18(23)14-7-8-14/h3-6,14-16,19H,7-11H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: SWDKQJUWLWLPFP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(N-methylglycyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.173957
• LogD (pH = 7.4): -0.6224676
• Log P: 0.80192417
• Molar Refractivity: 89.3056 cm^3
• Polarizability: 34.83376 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5