(3R,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 865524
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-4-12-7-11(5-6-17-12)15(19)18-8-13(10(2)3)14(16)9-18/h5-7,10,13-14H,4,8-9,16H2,1-3H3/t13-,14+/m1/s1
• InChIKey: YTALCZXATMOVPW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2-ethylpyridine-4-carbonyl)-4-isopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2-ethylisonicotinoyl)-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7414919
• LogD (pH = 7.4): -0.7275585
• Log P: 1.2476012
• Molar Refractivity: 76.0737 cm^3
• Polarizability: 29.555773 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -1.76
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3