N'1-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 709532
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCO)CCC)(CC1)C(=O)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)CCO
• InChI: InChI=1S/C14H25N3O3/c1-2-3-10-8-17(6-7-18)9-11(10)16-13(20)14(4-5-14)12(15)19/h10-11,18H,2-9H2,1H3,(H2,15,19)(H,16,20)/t10-,11-/m0/s1
• InChIKey: XUGJEBXPIOTTPL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3R*,4S*)-1-(2-hydroxyethyl)-4-propyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1665125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2366602
• LogD (pH = 7.4): -1.4721777
• Log P: -0.44084647
• Molar Refractivity: 75.2986 cm^3
• Polarizability: 29.657967 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.02
• LOG S: -1.71
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7