2-(3-methoxypropyl)-9-(1-methyl-1H-indole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 828539
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cn(c3c2cccc3)C)CCC1=O
• InChI: InChI=1S/C23H31N3O3/c1-24-16-19(18-6-3-4-7-20(18)24)22(28)25-13-10-23(11-14-25)9-8-21(27)26(17-23)12-5-15-29-2/h3-4,6-7,16H,5,8-15,17H2,1-2H3
• InChIKey: IMROPJYPEOPONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(1-methyl-1H-indole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(1-methylindole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(1-methyl-1H-indol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4912035
• LogD (pH = 7.4): 1.4912039
• Log P: 1.4912039
• 摩尔折射率: 113.984 cm^3
• 极化性: 44.512897 Å^3
• 极化表面积: 54.78 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: 0
• Log P: 1.18
• LOG S: -3.11
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5