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

• ChemBase编号: 480126
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc3c(n2C)ccc(c3)F)CCC1=O
• InChI: InChI=1S/C21H28FN3O2/c1-23-18(13-16-12-17(22)2-3-19(16)23)14-24-8-6-21(7-9-24)5-4-20(27)25(15-21)10-11-26/h2-3,12-13,26H,4-11,14-15H2,1H3
• InChIKey: VMVRSTJBGDGMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-fluoro-1-methylindol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-fluoro-1-methyl-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): -1.5236317
• LogD (pH = 7.4): 0.18482666
• Log P: 1.494225
• 摩尔折射率: 104.1322 cm^3
• 极化性: 40.932457 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: 1.78
• LOG S: -3.44
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4