2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 612484
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C19H25N3O2/c1-13-15-10-14(24-2)4-5-16(15)21-17(13)18(23)22-9-7-19(12-22)6-3-8-20-11-19/h4-5,10,20-21H,3,6-9,11-12H2,1-2H3
• InChIKey: MJNMPOBVSQCPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.792872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4138782
• LogD (pH = 7.4): -0.7990789
• Log P: 1.8104858
• 摩尔折射率: 94.8851 cm^3
• 极化性: 37.458218 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.36
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2