1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 390217
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c(n1)C)O
• InChI: InChI=1S/C16H26N4O4/c1-11-17-14(19-18-11)2-3-15(23)20-6-4-16(5-7-20)12(22)10-13(16)24-9-8-21/h12-13,21-22H,2-10H2,1H3,(H,17,18,19)/t12-,13+/m1/s1
• InChIKey: TXCSNKAUFLQWKS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 9.131254
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3236917
• LogD (pH = 7.4): -1.3306674
• Log P: -1.3228956
• 摩尔折射率: 88.4889 cm^3
• 极化性: 33.74205 Å^3
• 极化表面积: 111.57 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: -1.6
• LOG S: -1.61
• 极化表面积: 111.57 Å^2
• 可自由旋转的化学键: 6