2-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 381537
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(c1c(NCc2ncccc2)cccc1)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1ccccc1NCc1ccccn1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H28N4O/c27-21(26-15-10-22(11-16-26)8-13-23-14-9-22)19-6-1-2-7-20(19)25-17-18-5-3-4-12-24-18/h1-7,12,23,25H,8-11,13-17H2
• InChIKey: VPSKFFFMCHXVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-2-ylmethyl)aniline
• IUPAC传统名: 2-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-N-(pyridin-2-ylmethyl)aniline
• 别名: 2-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 16.092518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9600474
• LogD (pH = 7.4): -0.47808155
• Log P: 2.279777
• 摩尔折射率: 109.453 cm^3
• 极化性: 41.483223 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.6
• LOG S: -1.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4