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

• ChemBase编号: 629528
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)O
• InChI: InChI=1S/C18H29N3O4/c1-12-13(2)19-20-14(12)3-4-17(24)21-7-5-18(6-8-21)15(23)11-16(18)25-10-9-22/h15-16,22-23H,3-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: HWSGGMPCHHAKHT-CVEARBPZSA-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.51976
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5763006
• LogD (pH = 7.4): -0.57606465
• Log P: -0.5760616
• 摩尔折射率: 95.0321 cm^3
• 极化性: 36.33969 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.1
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 6