(3R,4S)-4-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 467201
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-2-7-14-12-21(13-16(14)19)18(22)15-8-3-4-9-17(15)20-10-5-6-11-20/h3-4,8-9,14,16H,2,5-7,10-13,19H2,1H3/t14-,16-/m0/s1
• InChIKey: CVLWNIJYHHVVMA-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-(2-pyrrolidin-1-ylbenzoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6756506
• LogD (pH = 7.4): 0.32283786
• Log P: 2.3047585
• Molar Refractivity: 91.0342 cm^3
• Polarizability: 34.628494 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: 1.22
• LOG S: -2.44
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4