N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 616960
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-11-8-14(12(2)23-11)17(20)18-16-10-19(6-7-24(3,21)22)9-15(16)13-4-5-13/h8,13,15-16H,4-7,9-10H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: WTLWNQGPIREFDO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1638461
• LogD (pH = 7.4): -0.08517178
• Log P: -0.01934532
• Molar Refractivity: 93.2628 cm^3
• Polarizability: 36.275482 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.72
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6