9-[(2-cyanophenyl)methyl]-N,N-diethyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

• ChemBase编号: 659914
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1c(C#N)cccc1)CC2)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CCN(CC2)Cc1ccccc1C#N)CC
• InChI: InChI=1S/C22H32N4O/c1-3-25(4-2)21(27)26-15-11-22(12-16-26)9-13-24(14-10-22)18-20-8-6-5-7-19(20)17-23/h5-8H,3-4,9-16,18H2,1-2H3
• InChIKey: COQWJWMCRXIZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-cyanophenyl)methyl]-N,N-diethyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• IUPAC传统名: 9-[(2-cyanophenyl)methyl]-N,N-diethyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• 别名: 9-(2-cyanobenzyl)-N,N-diethyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09538258
• LogD (pH = 7.4): 1.6782717
• Log P: 2.5055916
• 摩尔折射率: 110.2514 cm^3
• 极化性: 42.195644 Å^3
• 极化表面积: 50.58 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.83
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4