N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 693354
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)CC(C)C)C1)C1CC1
• Canonical SMILES: CC(CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-11(2)6-17(25)22-8-14(13-4-5-13)15(9-22)20-16(24)10-23-7-12(3)18(26)21-19(23)27/h7,11,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,26,27)/t14-,15+/m1/s1
• InChIKey: HQFWCVTYEIEDIE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.031688277
• LogD (pH = 7.4): 0.030628474
• Log P: 0.031702068
• Molar Refractivity: 98.4238 cm^3
• Polarizability: 38.20779 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.53
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 6