(1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 422384
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)Nc2cnc(Oc3ccccc3)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)20-15-8-9-16(20)14-25(13-15)21(26)23-17-10-11-19(22-12-17)27-18-6-4-3-5-7-18/h3-7,10-12,15-16,20H,8-9,13-14H2,1-2H3,(H,23,26)/t15-,16+,20+
• InChIKey: CPIQYKHVBAWXBI-IGOJGBNBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.344833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7398201
• LogD (pH = 7.4): 0.13871798
• Log P: 2.7235625
• 摩尔折射率: 106.2702 cm^3
• 极化性: 40.576805 Å^3
• 极化表面积: 57.7 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: 1.99
• LOG S: -3.57
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4