N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 562102
• Molecular Formular: C18H27N5O4
• Molecular Mass: 377.43808
• Monoisotopic Mass: 377.20630437
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@@H]1[C@H](CN(C(=O)N(CC)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cn(C)c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)23-9-12(11-6-7-11)14(10-23)19-15(24)13-8-21(3)17(26)20-16(13)25/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,19,24)(H,20,25,26)/t12-,14+/m1/s1
• InChIKey: OMQWXWPSWQLYGS-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8594333
• LogD (pH = 7.4): -0.8705106
• Log P: -0.85928977
• Molar Refractivity: 98.2472 cm^3
• Polarizability: 37.53579 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.94
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5