1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 608134
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O)O
• InChI: InChI=1S/C16H23N3O5/c1-10-8-19(15(23)17-14(10)22)9-13(21)18-5-3-16(4-6-18)11(20)7-12(16)24-2/h8,11-12,20H,3-7,9H2,1-2H3,(H,17,22,23)/t11-,12+/m1/s1
• InChIKey: UZNKFRQLJGWFPS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5906997
• LogD (pH = 7.4): -1.5917598
• Log P: -1.5906862
• 摩尔折射率: 84.6264 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.11
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 3