6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 858051
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-10(2)11-8-20(9-13(11)17(3)4)15(22)12-7-14(21)19(6)16(23)18(12)5/h7,10-11,13H,8-9H2,1-6H3/t11-,13+/m0/s1
• InChIKey: XBJCDAYTMSDOGW-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.195718
• LogD (pH = 7.4): -1.6352746
• Log P: 0.037854858
• Molar Refractivity: 88.8353 cm^3
• Polarizability: 33.68816 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -2.0
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 3