8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 852432
• 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)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H24FN3O3/c1-13-15(14-5-3-6-16(21)18(14)22-13)11-17(25)24-9-4-7-20(8-10-24)12-23(2)19(26)27-20/h3,5-6,22H,4,7-12H2,1-2H3
• InChIKey: JCRNVNVMPHOSQS-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]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-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): 1.8350267
• LogD (pH = 7.4): 1.8350269
• Log P: 1.8350269
• 摩尔折射率: 99.3449 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2