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

• ChemBase编号: 394215
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23-19(14-18-6-3-4-7-20(18)23)16-24-11-8-22(9-12-24)15-21(26)25(17-22)10-5-13-27-2/h3-4,6-7,14H,5,8-13,15-17H2,1-2H3
• InChIKey: HIXBPTFXBDMUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4491643
• LogD (pH = 7.4): 0.24079324
• Log P: 1.6100407
• 摩尔折射率: 108.9314 cm^3
• 极化性: 43.216324 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6