8-[3-(2-methyl-1H-indol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 588007
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-15-12-16-4-2-3-5-17(16)23(15)9-6-19(25)22-10-7-20(8-11-22)13-18(24)21-14-20/h2-5,12H,6-11,13-14H2,1H3,(H,21,24)
• InChIKey: NLESTRBSMVFZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.562642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0669492
• LogD (pH = 7.4): 1.0669494
• Log P: 1.0669494
• 摩尔折射率: 97.2549 cm^3
• 极化性: 38.510403 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.64
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3