4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 521302
• 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)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H27FN4O/c1-14-16-11-15(21)3-4-17(16)23-18(14)12-25-10-9-24(2)20(13-25)6-5-19(26)22-8-7-20/h3-4,11,23H,5-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: BEPZTVGDAAATRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.809222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5284578
• LogD (pH = 7.4): 0.009969373
• Log P: 1.7290099
• 摩尔折射率: 101.5865 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: 0.75
• LOG S: -2.45
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2