9-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 568625
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H26N4O2/c1-13-15-11-14(25-2)3-4-16(15)22-17(13)12-23-9-5-19(6-10-23)18(24)20-7-8-21-19/h3-4,11,21-22H,5-10,12H2,1-2H3,(H,20,24)
• InChIKey: FJSQYQWMYUEAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.363834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.460835
• LogD (pH = 7.4): -0.45808405
• Log P: 0.88425297
• 摩尔折射率: 98.0998 cm^3
• 极化性: 39.192326 Å^3
• 极化表面积: 69.39 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: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.34
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 3