3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 676336
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H27FN4O/c1-14-16-12-15(21)4-5-17(16)23-18(14)13-25-10-6-20(7-11-25)19(26)22-8-3-9-24(20)2/h4-5,12,23H,3,6-11,13H2,1-2H3,(H,22,26)
• InChIKey: OSXDIUHKXXURGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.445536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.497028
• LogD (pH = 7.4): 0.09110489
• Log P: 1.6276338
• 摩尔折射率: 102.0131 cm^3
• 极化性: 40.0011 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2