N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 500221
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2[nH]ccc2)C1)C1CC1)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NC(=O)c1[nH]ccc1)C1CC1)CSc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-19(13-26-15-5-2-1-3-6-15)23-11-16(14-8-9-14)18(12-23)22-20(25)17-7-4-10-21-17/h1-7,10,14,16,18,21H,8-9,11-13H2,(H,22,25)/t16-,18+/m1/s1
• InChIKey: YKLMTXFZQNAOLF-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(phenylthio)acetyl]pyrrolidin-3-yl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9798316
• LogD (pH = 7.4): 1.9798315
• Log P: 1.9798317
• Molar Refractivity: 103.6955 cm^3
• Polarizability: 39.840008 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -4.41
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6