3,3-dimethyl-1-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 731595
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N5O4/c1-10(2)12-7-21(8-13(12)18-16(25)20(4)5)14(23)9-22-6-11(3)15(24)19-17(22)26/h6,10,12-13H,7-9H2,1-5H3,(H,18,25)(H,19,24,26)/t12-,13+/m0/s1
• InChIKey: GSYNJMZEMQUIPP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82290274
• LogD (pH = 7.4): -0.8239627
• Log P: -0.82288903
• Molar Refractivity: 94.9196 cm^3
• Polarizability: 36.419502 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.4
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 4