(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 381746
• Molecular Formular: C18H26ClN3O
• Molecular Mass: 335.87154
• Monoisotopic Mass: 335.17644015
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H26ClN3O/c1-2-5-14-11-22(12-16(14)20)18(23)13-6-7-17(15(19)10-13)21-8-3-4-9-21/h6-7,10,14,16H,2-5,8-9,11-12,20H2,1H3/t14-,16-/m0/s1
• InChIKey: FBUYXEHLEFJNDH-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07113397
• LogD (pH = 7.4): 0.9268883
• Log P: 2.9088032
• Molar Refractivity: 95.839 cm^3
• Polarizability: 36.495056 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.1
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4