N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 377550
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-12(24)20-16-11-23(10-15(16)13-2-3-13)18-19-7-4-17(21-18)22-8-5-14(25)6-9-22/h4,7,13-16,25H,2-3,5-6,8-11H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: IUGIWSBMSMIOOT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5788665
• LogD (pH = 7.4): 0.45859465
• Log P: 0.5743764
• Molar Refractivity: 97.2873 cm^3
• Polarizability: 36.26722 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.4
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4