N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 579954
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)C/C(=C/C)/C)c([nH]cc1)C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc[nH]c1C)\C
• InChI: InChI=1S/C18H27N3O/c1-4-12(2)9-21-10-16(14-5-6-14)17(11-21)20-18(22)15-7-8-19-13(15)3/h4,7-8,14,16-17,19H,5-6,9-11H2,1-3H3,(H,20,22)/b12-4+/t16-,17+/m1/s1
• InChIKey: SVDUPZMZQIFMDA-VCDGMKCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-methyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6998315
• LogD (pH = 7.4): 0.9670549
• Log P: 2.4022856
• Molar Refractivity: 91.4093 cm^3
• Polarizability: 34.56514 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.54
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5