6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 507541
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)c2ncc(cc2)O)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10(2)12-8-18(9-14(12)17(3)4)15(20)13-6-5-11(19)7-16-13/h5-7,10,12,14,19H,8-9H2,1-4H3/t12-,14+/m0/s1
• InChIKey: PHPAILVFGHSCAW-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]pyridin-3-ol
• Synonyms: 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.79812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6171347
• LogD (pH = 7.4): 0.004339323
• Log P: 0.31988147
• Molar Refractivity: 78.5335 cm^3
• Polarizability: 30.248032 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -1.96
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3