N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 732415
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2occc2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)Cc1ccco1)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)13-9-20(8-12-4-3-7-23-12)10-14(13)19-16(22)17(5-6-17)15(18)21/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,18,21)(H,19,22)/t13-,14+/m1/s1
• InChIKey: HEUNTORZTBHAOD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-1-(furan-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3R*,4S*)-1-(2-furylmethyl)-4-isopropyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7951869
• LogD (pH = 7.4): -0.02147361
• Log P: 0.87642574
• Molar Refractivity: 85.9574 cm^3
• Polarizability: 33.640823 Å^3
• Polar Surface Area: 88.57 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: -0.29
• LOG S: -2.59
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6