1-{3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 660558
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCn1ccc(=O)[nH]c1=O)O
• InChI: InChI=1S/C17H25N3O5/c1-2-25-13-11-12(21)17(13)5-9-19(10-6-17)15(23)4-8-20-7-3-14(22)18-16(20)24/h3,7,12-13,21H,2,4-6,8-11H2,1H3,(H,18,22,24)/t12-,13+/m1/s1
• InChIKey: CRTAAKXGMPOFBC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3924395
• LogD (pH = 7.4): -1.3942773
• Log P: -1.392416
• 摩尔折射率: 89.7173 cm^3
• 极化性: 34.66838 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.16
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 5