3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase编号: 615414
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)O
• InChI: InChI=1S/C17H27N3O3/c1-11-12(2)18-19-13(11)4-5-16(22)20-8-6-17(7-9-20)14(21)10-15(17)23-3/h14-15,21H,4-10H2,1-3H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: DYMWKVBXRKUPKD-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6451645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.113801405
• LogD (pH = 7.4): 0.114037395
• Log P: 0.11404043
• 摩尔折射率: 88.7398 cm^3
• 极化性: 33.853428 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4