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

• ChemBase编号: 581409
• 分子式: C17H25N3O6
• 平均质量: 367.3969
• 单一同位素质量: 367.17433554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O)O
• InChI: InChI=1S/C17H25N3O6/c1-11-9-20(16(25)18-15(11)24)10-14(23)19-4-2-17(3-5-19)12(22)8-13(17)26-7-6-21/h9,12-13,21-22H,2-8,10H2,1H3,(H,18,24,25)/t12-,13+/m1/s1
• InChIKey: FVRDQEGVINTREG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.2808018
• LogD (pH = 7.4): -2.2818618
• Log P: -2.2807882
• 摩尔折射率: 90.9187 cm^3
• 极化性: 35.344723 Å^3
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.001392
• 质子受体: 6

Provided by Chembridge

• 质子供体: 3
• Log P: -1.73
• LOG S: -1.71
• 极化表面积: 124.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6