5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 633012
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H24N2O2/c1-10-16(11(2)21-17(10)12(3)22)18(23)20-9-13-8-14-4-5-15(13)19(14)6-7-19/h4-5,13-15,21H,6-9H2,1-3H3,(H,20,23)/t13-,14-,15-/m1/s1
• InChIKey: GJFLQKREYGOTQA-RBSFLKMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-2,4-dimethyl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8595227
• LogD (pH = 7.4): 1.8594942
• Log P: 1.8595232
• Molar Refractivity: 92.0402 cm^3
• Polarizability: 34.129536 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.09
• LOG S: -3.27
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4