N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 511996
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-15-6-8-16(9-7-15)19-13-27(14-22(19)26-23(28)17-10-11-17)24(29)21-12-18-4-2-3-5-20(18)25-21/h2-9,12,17,19,22,25H,10-11,13-14H2,1H3,(H,26,28)/t19-,22+/m0/s1
• InChIKey: ZNUSGBAJDOFQCV-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.166411
• LogD (pH = 7.4): 3.1664066
• Log P: 3.1664112
• Molar Refractivity: 112.8058 cm^3
• Polarizability: 44.224636 Å^3
• Polar Surface Area: 65.2 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: 1.9
• LOG S: -3.65
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4