3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 550839
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CC3(N(CC1)C)CCN(CC3)C)cc(cc2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C21H30N4O2/c1-15-4-5-18-16(12-15)17(20(27)22-18)13-19(26)25-11-10-24(3)21(14-25)6-8-23(2)9-7-21/h4-5,12,17H,6-11,13-14H2,1-3H3,(H,22,27)
• InChIKey: LJJUKGLDRBUERL-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)-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5-methyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-5-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.868694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2639134
• LogD (pH = 7.4): -0.93492234
• Log P: 0.6908887
• 摩尔折射率: 108.4734 cm^3
• 极化性: 41.142117 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: 2.01
• LOG S: -3.62
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2