2-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 658841
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC2(C(=O)NCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2S/c1-21-11-16(14-5-2-3-6-15(14)21)25-12-17(23)22-10-8-19(13-22)7-4-9-20-18(19)24/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: JTDAXRQVIPFMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• LOG S: -2.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.25

JChem

• 摩尔折射率: 100.3641 cm^3
• 极化性: 39.716476 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.281397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4591929
• LogD (pH = 7.4): 1.4591929
• Log P: 1.4591929