6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 696194
• Molecular Formular: C19H30N4O5
• Molecular Mass: 394.4653
• Monoisotopic Mass: 394.22162008
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H30N4O5/c1-20-16(12-17(25)21(2)19(20)27)18(26)23-6-5-15(14(13-23)4-3-9-24)22-7-10-28-11-8-22/h12,14-15,24H,3-11,13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HAYRTRSGHUPULV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5952544
• LogD (pH = 7.4): -1.8858011
• Log P: -1.399815
• Molar Refractivity: 104.7563 cm^3
• Polarizability: 39.85339 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.01
• LOG S: -2.52
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 5