4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase ID: 830528
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)15-10-20(11-16(15)19(3)4)17(21)14-7-5-13(9-18)6-8-14/h5-8,12,15-16H,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: IFXLQOCRDINWQW-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]benzonitrile
• Synonyms: 4-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9284924
• LogD (pH = 7.4): 0.6319379
• Log P: 2.305092
• Molar Refractivity: 84.8031 cm^3
• Polarizability: 32.361973 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.11
• LOG S: -2.5
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3