8-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 504036
• Molecular Formular: C15H20N4O5
• Molecular Mass: 336.3431
• Monoisotopic Mass: 336.14336976
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O5/c1-18-8-15(6-10(18)13(22)23)2-4-19(5-3-15)12(21)9-7-16-14(24)17-11(9)20/h7,10H,2-6,8H2,1H3,(H,22,23)(H2,16,17,20,24)
• InChIKey: WVQZQPFHKLJZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4899803
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2765794
• LogD (pH = 7.4): -4.2885537
• Log P: -4.2765493
• Molar Refractivity: 82.4247 cm^3
• Polarizability: 31.774958 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.74
• LOG S: -3.55
• Polar Surface Area: 126.57 Å^2
• Rotatable Bonds: 2