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

• ChemBase ID: 473630
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1([C@@H]2[C@H](CN(C2)CC(=O)NCC2CCCCC2)N)oc(cc1)C
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)N)c1ccc(o1)C)NCC1CCCCC1
• InChI: InChI=1S/C18H29N3O2/c1-13-7-8-17(23-13)15-10-21(11-16(15)19)12-18(22)20-9-14-5-3-2-4-6-14/h7-8,14-16H,2-6,9-12,19H2,1H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: VLSDUFRGLJQKKP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5811434
• LogD (pH = 7.4): 0.032368373
• Log P: 1.3284948
• Molar Refractivity: 90.8982 cm^3
• Polarizability: 35.62327 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.01
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5