1-(2,3-dihydro-1H-indol-1-yl)-2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethane-1,2-dione

• ChemBase编号: 750516
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c2c(CC1)cccc2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(=O)N1CCc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O2/c1-21-13-14-22(2)20(15-21)8-11-23(12-9-20)18(25)19(26)24-10-7-16-5-3-4-6-17(16)24/h3-6H,7-15H2,1-2H3
• InChIKey: GVMJXSAWMRFKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethane-1,2-dione
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethane-1,2-dione
• 别名: 9-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6919754
• LogD (pH = 7.4): -1.0953295
• Log P: 0.5126088
• 摩尔折射率: 102.1478 cm^3
• 极化性: 39.37822 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1