(3R,4S)-4-cyclopropyl-1-(2,6-dichlorobenzoyl)pyrrolidin-3-amine

• ChemBase ID: 512268
• Molecular Formular: C14H16Cl2N2O
• Molecular Mass: 299.19564
• Monoisotopic Mass: 298.0639685
• SMILES: N1(C(=O)c2c(Cl)cccc2Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H16Cl2N2O/c15-10-2-1-3-11(16)13(10)14(19)18-6-9(8-4-5-8)12(17)7-18/h1-3,8-9,12H,4-7,17H2/t9-,12+/m1/s1
• InChIKey: ZUPUWZGPIISDLD-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(2,6-dichlorobenzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(2,6-dichlorobenzoyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(2,6-dichlorobenzoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60124314
• LogD (pH = 7.4): 0.40325493
• Log P: 2.377731
• Molar Refractivity: 76.8196 cm^3
• Polarizability: 29.926167 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.72
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2