1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 336096
• Molecular Formular: C17H25ClFN3O
• Molecular Mass: 341.8513032
• Monoisotopic Mass: 341.16701834
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(ccc(c2)Cl)F)C1)C(C)C)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)F
• InChI: InChI=1S/C17H25ClFN3O/c1-11(2)14-9-22(10-16(14)20-17(23)21(3)4)8-12-7-13(18)5-6-15(12)19/h5-7,11,14,16H,8-10H2,1-4H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: XOLDDDLRFZDPTD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(5-chloro-2-fluorobenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2179399
• LogD (pH = 7.4): 2.7288148
• Log P: 2.9561718
• Molar Refractivity: 91.6182 cm^3
• Polarizability: 35.2684 Å^3
• Polar Surface Area: 35.58 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: 3.46
• LOG S: -4.65
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4