9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522686
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc3c(n2C)ccc(c3)C)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-17-3-4-20-18(13-17)14-19(23(20)2)15-24-9-7-22(8-10-24)6-5-21(27)25(16-22)11-12-26/h3-4,13-14,26H,5-12,15-16H2,1-2H3
• InChIKey: QZIDILPXYHPVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1,5-dimethylindol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2933491
• LogD (pH = 7.4): 0.33588952
• Log P: 1.8649445
• 摩尔折射率: 108.957 cm^3
• 极化性: 43.061794 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4