4-[(1-ethyl-1H-indol-6-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 541475
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: C12(N(CCN(C1)Cc1cc3n(ccc3cc1)CC)C)CCN(CC2)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H32N4/c1-4-25-10-7-19-6-5-18(15-20(19)25)16-24-14-13-23(3)21(17-24)8-11-22(2)12-9-21/h5-7,10,15H,4,8-9,11-14,16-17H2,1-3H3
• InChIKey: AWODRUQGPMWPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(1-ethylindol-6-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2818117
• LogD (pH = 7.4): -0.5270133
• Log P: 2.391583
• 摩尔折射率: 106.7233 cm^3
• 极化性: 42.612457 Å^3
• 极化表面积: 14.65 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: 0
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 14.65 Å^2
• 可自由旋转的化学键: 3