3-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propan-1-one

• ChemBase编号: 218449
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N2O/c1-20(2)10-16-11-21(3,13-20)14-23(16)19(24)9-8-15-12-22-18-7-5-4-6-17(15)18/h4-7,12,16,22H,8-11,13-14H2,1-3H3
• InChIKey: QIAHBQIVPBXZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propan-1-one

登记号

• PubChem SID: 164274359
• PubChem CID: 16408413

理论计算性质

• Acid pKa: 16.165247
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.005938
• LogD (pH = 7.4): 4.0059433
• Log P: 4.0059433
• 摩尔折射率: 97.2437 cm^3
• 极化性: 39.27184 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds