2-chloro-N-(2-{[(2R,4R)-4-hydroxypyrrolidin-2-yl]formamido}ethyl)benzamide

• ChemBase ID: 575735
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: c1(C(=O)NCCNC(=O)[C@@H]2NC[C@@H](C2)O)c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H18ClN3O3/c15-11-4-2-1-3-10(11)13(20)16-5-6-17-14(21)12-7-9(19)8-18-12/h1-4,9,12,18-19H,5-8H2,(H,16,20)(H,17,21)/t9-,12-/m1/s1
• InChIKey: KXFOMDHADKWMMK-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[(2R,4R)-4-hydroxypyrrolidin-2-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[(2R,4R)-4-hydroxypyrrolidin-2-yl]formamido}ethyl)benzamide
• Synonyms: (4R)-N-{2-[(2-chlorobenzoyl)amino]ethyl}-4-hydroxy-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506661
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.4370272
• LogD (pH = 7.4): -2.0595124
• Log P: -0.34802365
• Molar Refractivity: 78.97 cm^3
• Polarizability: 30.637732 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.48
• LOG S: -1.52
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5