2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 822692
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16-3-6-18(13-22)20(23-16)26-12-11-24(2)21(15-26)8-7-19(27)25(10-9-21)14-17-4-5-17/h3,6,17H,4-5,7-12,14-15H2,1-2H3
• InChIKey: JIAZOXPXDFXEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82494044
• LogD (pH = 7.4): 0.93248063
• Log P: 1.5892754
• 摩尔折射率: 106.5592 cm^3
• 极化性: 40.498768 Å^3
• 极化表面积: 63.47 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: 0
• Log P: 2.45
• LOG S: -4.24
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3