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

• ChemBase编号: 623917
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC2(N(C(=O)CC2)OC)CC1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H24FN3O3/c1-13-15(14-4-3-5-16(21)19(14)22-13)12-18(26)23-10-8-20(9-11-23)7-6-17(25)24(20)27-2/h3-5,22H,6-12H2,1-2H3
• InChIKey: ZJRAKJOEKFVLEG-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-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2480038
• LogD (pH = 7.4): 1.248004
• Log P: 1.248004
• 摩尔折射率: 99.2912 cm^3
• 极化性: 38.8789 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3