tert-butyl 3-(pyrrolidin-3-yl)-1H-indole-1-carboxylate

• ChemBase编号: 811187
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)C1CNCC1
• Canonical SMILES: O=C(n1cc(c2c1cccc2)C1CNCC1)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-11-14(12-8-9-18-10-12)13-6-4-5-7-15(13)19/h4-7,11-12,18H,8-10H2,1-3H3
• InChIKey: CNEARFWZIAPQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(pyrrolidin-3-yl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(pyrrolidin-3-yl)indole-1-carboxylate
• 别名: 3-PYRROLIDIN-3-YL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.43603033
• LogD (pH = 7.4): -0.2760644
• Log P: 2.8035176
• 摩尔折射率: 82.587 cm^3
• 极化性: 33.589954 Å^3
• 极化表面积: 43.26 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

• 纯度: 98%