6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 708834
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C)O
• InChI: InChI=1S/C16H23N3O5/c1-17-10(8-13(21)18(2)15(17)23)14(22)19-6-4-16(5-7-19)11(20)9-12(16)24-3/h8,11-12,20H,4-7,9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: QAGAQJOGQAGZBW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6129178
• LogD (pH = 7.4): -1.6129174
• Log P: -1.6129174
• 摩尔折射率: 86.3867 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.35
• 极化表面积: 93.77 Å^2
• 可自由旋转的化学键: 2