(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 760154
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-13-11-21(12-18(13,23)15-4-5-15)16-10-14(6-7-19-16)17(22)20-8-2-3-9-20/h6-7,10,13,15,23H,2-5,8-9,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: DDJDVIRUDMMMMK-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.93
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.14

JChem

• Molar Refractivity: 90.1629 cm^3
• Polarizability: 33.942486 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.936834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5512156
• LogD (pH = 7.4): 1.6029302
• Log P: 1.6036341