2-(3,4-dimethylphenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 560058
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)COc1cc(c(cc1)C)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)COc1ccc(c(c1)C)C)O
• InChI: InChI=1S/C20H29NO4/c1-14-5-6-16(11-15(14)2)25-13-18(23)21-9-7-20(8-10-21)17(22)12-19(20,3)24-4/h5-6,11,17,22H,7-10,12-13H2,1-4H3/t17-,19+/m1/s1
• InChIKey: QTTAQSTWGQNHIM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(3,4-dimethylphenoxy)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.659527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7683723
• LogD (pH = 7.4): 1.7683723
• Log P: 1.7683723
• 摩尔折射率: 96.6451 cm^3
• 极化性: 37.701862 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4