(3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 599230
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)C2(N)CCC2)C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C18H27N5O2/c19-18(5-3-6-18)17(25)23-12-14(15(24)13-23)21-8-10-22(11-9-21)16-4-1-2-7-20-16/h1-2,4,7,14-15,24H,3,5-6,8-13,19H2/t14-,15-/m0/s1
• InChIKey: XPWUQUOHPKYAQP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-aminocyclobutyl)carbonyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.01919
• LogD (pH = 7.4): -1.1826375
• Log P: 0.022790909
• Molar Refractivity: 95.859 cm^3
• Polarizability: 37.214176 Å^3
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.08
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 3