5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 627735
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H30N4O4/c1-21-18(26)14(9-20-19(21)27)8-17(25)23-11-15(16(12-23)13-24)10-22-6-4-2-3-5-7-22/h9,15-16,24H,2-8,10-13H2,1H3,(H,20,27)/t15-,16-/m1/s1
• InChIKey: YFUOPAMPOKHNLC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.627606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.559162
• LogD (pH = 7.4): -3.488918
• Log P: -1.4381062
• Molar Refractivity: 101.7189 cm^3
• Polarizability: 39.123913 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.48
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 5