1-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 519242
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C20H28N2O3/c1-21(2)20-15-4-5-16(20)13-22(12-15)19(24)11-10-18(23)14-6-8-17(25-3)9-7-14/h6-9,15-16,20H,4-5,10-13H2,1-3H3/t15-,16+,20+
• InChIKey: BQBAYUFEBFSALE-IGOJGBNBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.144804
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9772862
• LogD (pH = 7.4): -0.57289726
• Log P: 1.3602216
• 摩尔折射率: 97.9146 cm^3
• 极化性: 38.114555 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6