2-[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 554138
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2c(C#N)cccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1C#N
• InChI: InChI=1S/C18H25N5O2/c1-21-9-10-23(17-15(13-19)3-2-7-20-17)14-18(21)5-4-16(25)22(8-6-18)11-12-24/h2-3,7,24H,4-6,8-12,14H2,1H3
• InChIKey: FGKILAMKMUKEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• 别名: 2-[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4049175
• LogD (pH = 7.4): -0.65113777
• Log P: -0.01277412
• 摩尔折射率: 96.318 cm^3
• 极化性: 36.415222 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3