8-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 710812
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C22H30FN3O/c1-16(2)13-26-15-22(12-21(26)27)6-8-25(9-7-22)14-19-11-17-10-18(23)4-5-20(17)24(19)3/h4-5,10-11,16H,6-9,12-15H2,1-3H3
• InChIKey: QSCKMIVPYREBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-fluoro-1-methylindol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06646006
• LogD (pH = 7.4): 1.8078849
• Log P: 2.9840615
• 摩尔折射率: 106.9831 cm^3
• 极化性: 42.157528 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: 3.6
• LOG S: -4.98
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4