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

• ChemBase编号: 459268
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C(=O)N2CC3(N(CC2)C)CCN(CC3)C)C(Cc2c1cccc2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-16-14-17-6-4-5-7-18(17)25(16)20(27)19(26)24-13-12-23(3)21(15-24)8-10-22(2)11-9-21/h4-7,16H,8-15H2,1-3H3
• InChIKey: CKWSOMKKGAWKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
• 别名: 1,9-dimethyl-4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)(oxo)acetyl]-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): -2.6435907
• LogD (pH = 7.4): -0.6382164
• Log P: 0.92918384
• 摩尔折射率: 106.5666 cm^3
• 极化性: 41.219204 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: 1.5
• LOG S: -3.18
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1