(3S,4R)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 862462
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: N1(C(=O)c2c(cc(n3cnnc3)cc2)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C18H24ClN5O/c1-4-5-13-9-23(10-17(13)22(2)3)18(25)15-7-6-14(8-16(15)19)24-11-20-21-12-24/h6-8,11-13,17H,4-5,9-10H2,1-3H3/t13-,17-/m1/s1
• InChIKey: VSQRZGAVLWJMBR-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2132386
• LogD (pH = 7.4): 0.35505038
• Log P: 2.013303
• Molar Refractivity: 112.1033 cm^3
• Polarizability: 38.62626 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5