N'1-[(3R,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 573754
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)C/C=C/c2ccccc2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)17-13-24(12-6-9-16-7-4-3-5-8-16)14-18(17)23-20(26)21(10-11-21)19(22)25/h3-9,15,17-18H,10-14H2,1-2H3,(H2,22,25)(H,23,26)/b9-6+/t17-,18+/m1/s1
• InChIKey: BVSGDXXRNFEJPD-LJFWHQRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-4-isopropyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{(3R*,4S*)-4-isopropyl-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34732836
• LogD (pH = 7.4): 1.4197798
• Log P: 2.4260948
• Molar Refractivity: 103.8851 cm^3
• Polarizability: 40.2711 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.86
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7