1-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 372359
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-14-4-6-15(7-5-14)16-12-24(13-17(16)22(2)3)19(26)9-11-23-10-8-18(25)21-20(23)27/h4-8,10,16-17H,9,11-13H2,1-3H3,(H,21,25,27)/t16-,17+/m0/s1
• InChIKey: KSCXSLVKDZDMIQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0930657
• LogD (pH = 7.4): -0.35160276
• Log P: 0.620037
• Molar Refractivity: 103.4039 cm^3
• Polarizability: 39.4968 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.31
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5