6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 589331
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H30N4O4/c1-20-16(9-17(25)21(2)19(20)27)18(26)23-11-14(15(12-23)13-24)10-22-7-5-3-4-6-8-22/h9,14-15,24H,3-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AHDGWEVERNKADS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2319345
• LogD (pH = 7.4): -3.186159
• Log P: -0.7907222
• Molar Refractivity: 103.2974 cm^3
• Polarizability: 39.123913 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.52
• Polar Surface Area: 87.78 Å^2
• Rotatable Bonds: 4