N'1-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 633609
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: C1(C(=O)N[C@H]2CN(c3ncc(cc3)Cl)C[C@@H]2CCC)(CC1)C(=O)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-2-3-11-9-22(14-5-4-12(18)8-20-14)10-13(11)21-16(24)17(6-7-17)15(19)23/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,19,23)(H,21,24)/t11-,13-/m0/s1
• InChIKey: LYKOFWVSTRMWQA-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3R*,4S*)-1-(5-chloro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.088512
• LogD (pH = 7.4): 2.1207771
• Log P: 2.1212056
• Molar Refractivity: 92.4662 cm^3
• Polarizability: 35.55014 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -3.1
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6