N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 462627
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)CN2C(=O)CCCC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-5-6-16(25-13)14-10-20(8-9-22)11-15(14)19-17(23)12-21-7-3-2-4-18(21)24/h5-6,14-15,22H,2-4,7-12H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: CPYIUQINYCUUSW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-2-(2-oxo-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.92144
• LogD (pH = 7.4): -1.2227005
• Log P: -0.76179624
• Molar Refractivity: 93.2823 cm^3
• Polarizability: 36.053154 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.25
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6