1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 339727
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(C(=O)N[C@H]2C[C@H](N(Cc3cocc3)C2)C(=O)NCC)ccc1)C1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H26N4O3/c1-2-21-19(25)18-10-15(12-23(18)11-14-7-9-27-13-14)22-20(26)17-4-3-8-24(17)16-5-6-16/h3-4,7-9,13,15-16,18H,2,5-6,10-12H2,1H3,(H,21,25)(H,22,26)/t15-,18-/m0/s1
• InChIKey: LXYSQWOYZFQHFH-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyrrole-2-carboxamide
• Synonyms: (4S)-4-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}-N-ethyl-1-(3-furylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2609219
• LogD (pH = 7.4): 1.0057017
• Log P: 1.031734
• Molar Refractivity: 101.7864 cm^3
• Polarizability: 38.80843 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.42
• LOG S: -2.85
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 7