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

• ChemBase编号: 386000
• 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(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H24FN3O3/c1-3-23-12-20(27-19(23)26)7-9-24(10-8-20)17(25)11-15-13(2)22-18-14(15)5-4-6-16(18)21/h4-6,22H,3,7-12H2,1-2H3
• InChIKey: ZGYPHTIKSIPHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-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: 3-ethyl-8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-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: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6744721
• LogD (pH = 7.4): 1.6744722
• Log P: 1.6744722
• 摩尔折射率: 99.4489 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: 2.65
• LOG S: -4.19
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3