2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 333832
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H24N4O/c1-17-16(21)12-5-4-8-18-15(12)20-9-13(11-6-7-11)14(10-20)19(2)3/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RPOSDSVXSXZHGA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0957427
• LogD (pH = 7.4): -0.65506756
• Log P: 1.2464229
• Molar Refractivity: 84.9678 cm^3
• Polarizability: 31.88763 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -1.71
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4