4-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 545756
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(cn(c(c1)C#N)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(n(c1)C)C#N
• InChI: InChI=1S/C19H29N5O2/c1-21-13-16(11-17(21)12-20)14-23-8-7-22(2)19(15-23)4-3-18(26)24(6-5-19)9-10-25/h11,13,25H,3-10,14-15H2,1-2H3
• InChIKey: FJBCGGFXGDQKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4319882
• LogD (pH = 7.4): -1.7614245
• Log P: -0.332645
• 摩尔折射率: 101.8085 cm^3
• 极化性: 38.998608 Å^3
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.71
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 4