3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 620921
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)NC(CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)c2c1cccc2
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-22-9-7-20(8-10-22)14-24(12-11-23(20)2)18(25)13-17-15-5-3-4-6-16(15)19(26)21-17/h3-6,17H,7-14H2,1-2H3,(H,21,26)
• InChIKey: SVEWNDBPZMYIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.243903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9431453
• LogD (pH = 7.4): -1.6141531
• Log P: 0.011656529
• 摩尔折射率: 102.0483 cm^3
• 极化性: 39.171913 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: 0.69
• LOG S: -2.39
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2