N-[(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 840315
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)15-8-22(17-7-14(10-24-3)19-11-20-17)9-16(15)21-18(23)13-5-4-6-13/h7,11-13,15-16H,4-6,8-10H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: JEKIGEORUZFYOG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.10261
• LogD (pH = 7.4): 2.1146703
• Log P: 2.1148264
• Molar Refractivity: 94.0357 cm^3
• Polarizability: 35.90446 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.09
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6