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

• ChemBase编号: 834049
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C22H27NO3/c1-21(26-2)15-19(24)22(21)9-11-23(12-10-22)20(25)14-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,19,24H,9-12,14-15H2,1-2H3/t19-,21+/m1/s1
• InChIKey: XPMSJIHWKZEDDD-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0484426
• LogD (pH = 7.4): 2.0484426
• Log P: 2.0484426
• 摩尔折射率: 101.7727 cm^3
• 极化性: 41.00341 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3