N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 712060
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c20-17(23)19(8-9-19)18(24)21-16-12-22(11-15(16)14-6-7-14)10-13-4-2-1-3-5-13/h13-16H,1-12H2,(H2,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: SCZOECMOEOUZBJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-1-(cyclohexylmethyl)-4-cyclopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3R*,4S*)-1-(cyclohexylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7064728
• LogD (pH = 7.4): -0.7096524
• Log P: 1.7422633
• Molar Refractivity: 92.8967 cm^3
• Polarizability: 36.756065 Å^3
• Polar Surface Area: 75.43 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: 1.14
• LOG S: -2.6
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6