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

• ChemBase编号: 854882
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C18H29N3O3/c1-12-14(13(2)20-19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)11-17(18,3)24-4/h15,22H,5-11H2,1-4H3,(H,19,20)/t15-,17+/m1/s1
• InChIKey: ZXDAILZSNYRMLQ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13522315
• LogD (pH = 7.4): 0.13860658
• Log P: 0.13864991
• 摩尔折射率: 93.3521 cm^3
• 极化性: 35.685665 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: 1.28
• LOG S: -2.74
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4