4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 318797
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(CC(C)C)[nH]c(=O)n1)O
• InChI: InChI=1S/C19H30N4O4/c1-12(2)9-13-10-14(22-18(26)21-13)17(25)23-6-3-19(4-7-23)15(24)11-16(19)27-8-5-20/h10,12,15-16,24H,3-9,11,20H2,1-2H3,(H,21,22,26)/t15-,16+/m1/s1
• InChIKey: AFJBFWVMMTVXJU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.847251
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.583115
• LogD (pH = 7.4): -2.580366
• Log P: -1.1044948
• 摩尔折射率: 102.1114 cm^3
• 极化性: 39.327377 Å^3
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.93
• 极化表面积: 121.54 Å^2
• 可自由旋转的化学键: 6