7-(2-hydroxyethyl)-2-[3-(2-methyl-1H-indol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 401746
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-17-15-18-5-2-3-6-19(18)25(17)11-7-20(27)24-12-9-22(16-24)8-4-10-23(13-14-26)21(22)28/h2-3,5-6,15,26H,4,7-14,16H2,1H3
• InChIKey: VKFXKBGVGPHOFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1124575
• LogD (pH = 7.4): 1.1124578
• Log P: 1.1124578
• 摩尔折射率: 108.4957 cm^3
• 极化性: 42.80849 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.8
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5