4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 494397
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CN2CC3(N(CC2)C)CCC(=O)NCC3)c2c(CC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-22-12-13-23(15-20(22)8-6-18(25)21-10-9-20)14-19(26)24-11-7-16-4-2-3-5-17(16)24/h2-5H,6-15H2,1H3,(H,21,25)
• InChIKey: PAAMBNYGPYSFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.404652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7915313
• LogD (pH = 7.4): -1.0552156
• Log P: 0.1458901
• 摩尔折射率: 101.5397 cm^3
• 极化性: 39.37902 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2