N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 448231
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-10-24(19-9-17(14-3-4-14)21-12-22-19)11-18(16)23-20(25)15-5-7-26-8-6-15/h9,12-16,18H,3-8,10-11H2,1-2H3,(H,23,25)/t16-,18+/m1/s1
• InChIKey: PRZLCPMBXUTPFE-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(6-cyclopropyl-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9529743
• LogD (pH = 7.4): 2.2595963
• Log P: 2.265385
• Molar Refractivity: 101.732 cm^3
• Polarizability: 38.784195 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.74
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5