2-({1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)benzonitrile

• ChemBase编号: 576216
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(N(CCN(C1)Cc1c(C#N)cccc1)C)CCN(C(=O)CCCC)CC2
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccccc1C#N
• InChI: InChI=1S/C22H32N4O/c1-3-4-9-21(27)26-12-10-22(11-13-26)18-25(15-14-24(22)2)17-20-8-6-5-7-19(20)16-23/h5-8H,3-4,9-15,17-18H2,1-2H3
• InChIKey: IEBCXBVKICOFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)benzonitrile
• IUPAC传统名: 2-({1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)benzonitrile
• 别名: 2-[(1-methyl-9-pentanoyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4203562
• LogD (pH = 7.4): 1.3433069
• Log P: 2.3850007
• 摩尔折射率: 109.8132 cm^3
• 极化性: 42.591587 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.12
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5