(3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 481755
• Molecular Formular: C20H30ClN3O
• Molecular Mass: 363.9247
• Monoisotopic Mass: 363.20774028
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)N1CCCC1)C
• InChI: InChI=1S/C20H30ClN3O/c1-14(2)16-12-24(13-19(16)22(3)4)20(25)15-7-8-18(17(21)11-15)23-9-5-6-10-23/h7-8,11,14,16,19H,5-6,9-10,12-13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: PYIUQWYBELPHRA-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33329177
• LogD (pH = 7.4): 1.8937277
• Log P: 3.566882
• Molar Refractivity: 105.8559 cm^3
• Polarizability: 40.175716 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.52
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4