(3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 431149
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1C[C@H]([C@](C1)(O)C(C)C)C)C1CCC1
• InChI: InChI=1S/C18H32N2O2/c1-13(2)18(22)12-20(11-14(18)3)16-7-9-19(10-8-16)17(21)15-5-4-6-15/h13-16,22H,4-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: CICIECVQTHVDNJ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-3-isopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8970758
• LogD (pH = 7.4): -1.0960624
• Log P: 1.5737301
• Molar Refractivity: 88.6197 cm^3
• Polarizability: 35.0488 Å^3
• Polar Surface Area: 43.78 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: 2.16
• LOG S: -3.29
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3