4-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile

• ChemBase编号: 620465
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N#Cc1ccc(CN2CCC3(CC2)CCN(CCC3)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CCCN(CC2)C
• InChI: InChI=1S/C19H27N3/c1-21-11-2-7-19(8-12-21)9-13-22(14-10-19)16-18-5-3-17(15-20)4-6-18/h3-6H,2,7-14,16H2,1H3
• InChIKey: HDHGPXJQFAEYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile
• IUPAC传统名: 4-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile
• 别名: 4-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.493195
• LogD (pH = 7.4): -0.95033884
• Log P: 2.8958435
• 摩尔折射率: 92.6139 cm^3
• 极化性: 35.889572 Å^3
• 极化表面积: 30.27 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: 0
• Log P: 2.77
• LOG S: -2.99
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 2