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

• ChemBase编号: 839569
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2cc3c(n2C)ccc(c3)F)CCC1=O
• InChI: InChI=1S/C22H28FN3O/c1-3-10-26-16-22(7-6-21(26)27)8-11-25(12-9-22)15-19-14-17-13-18(23)4-5-20(17)24(19)2/h3-5,13-14H,1,6-12,15-16H2,2H3
• InChIKey: YORVOJDQXBNTKR-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-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-fluoro-1-methylindol-2-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.10227982
• LogD (pH = 7.4): 1.6061786
• Log P: 2.915577
• 摩尔折射率: 107.0026 cm^3
• 极化性: 41.918175 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4