8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 593802
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(=O)O2)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H20FN3O3/c1-11-13(12-3-2-4-14(19)16(12)21-11)9-15(23)22-7-5-18(6-8-22)10-20-17(24)25-18/h2-4,21H,5-10H2,1H3,(H,20,24)
• InChIKey: LRZQLIMOOAUBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.978933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0939881
• LogD (pH = 7.4): 1.0939871
• Log P: 1.0939882
• 摩尔折射率: 89.8036 cm^3
• 极化性: 35.209133 Å^3
• 极化表面积: 74.43 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: 2.34
• LOG S: -3.72
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2