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

• ChemBase编号: 537954
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2c(C#N)cccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H27N5O/c1-23-11-12-25(19-17(13-21)3-2-9-22-19)15-20(23)7-6-18(26)24(10-8-20)14-16-4-5-16/h2-3,9,16H,4-8,10-12,14-15H2,1H3
• InChIKey: LABXAMLIHWGTLQ-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]pyridine-3-carbonitrile
• IUPAC传统名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• 别名: 2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9342389
• LogD (pH = 7.4): 0.81954116
• Log P: 1.4579052
• 摩尔折射率: 101.9677 cm^3
• 极化性: 38.734615 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: 1.99
• LOG S: -3.74
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3