1-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 850341
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N5O4/c1-11(2)12-9-22(10-13(12)18-16(25)20(3)4)15(24)6-8-21-7-5-14(23)19-17(21)26/h5,7,11-13H,6,8-10H2,1-4H3,(H,18,25)(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: QNEUBSZWSBJGPX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98145056
• LogD (pH = 7.4): -0.9832881
• Log P: -0.9814268
• Molar Refractivity: 95.2619 cm^3
• Polarizability: 36.419502 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: -0.33
• LOG S: -2.89
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5