5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 673490
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H24N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19-2-4-24-5-3-19/h6,12-13,21H,2-5,7-10H2,1H3,(H,17,18,22)/t12-,13-/m1/s1
• InChIKey: HJVOAWRQVNQORD-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.017188
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.128246
• LogD (pH = 7.4): -2.6595254
• Log P: -2.5422378
• Molar Refractivity: 87.9849 cm^3
• Polarizability: 33.832943 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.1
• LOG S: -0.32
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 4