(3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 695163
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)13-9-19(10-14(13)18(3)4)16(20)12-6-7-17-15(8-12)21-5/h6-8,11,13-14H,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: AZVCWWJWXWELRY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-1-(2-methoxyisonicotinoyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5654999
• LogD (pH = 7.4): -0.005044714
• Log P: 1.6681098
• Molar Refractivity: 83.7013 cm^3
• Polarizability: 32.156654 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.56
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4