2-(adamantan-1-yl)-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 382008
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c1-27-12-16-3-2-4-24(16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,2-10,12H2,1H3,(H,22,23,25)/t13?,14?,15?,16-,21?/m0/s1
• InChIKey: SDJPYTGWEXZNRJ-IIFATDLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.861113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6659613
• LogD (pH = 7.4): 3.6658185
• Log P: 3.6659644
• Molar Refractivity: 102.5122 cm^3
• Polarizability: 39.175484 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.26
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4