2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 645444
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CC2(CC1)CCN(CC2)C)c1c(NCc2ncccc2)cccc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1ccccc1NCc1ccccn1
• InChI: InChI=1S/C22H28N4O/c1-25-13-9-22(10-14-25)11-15-26(17-22)21(27)19-7-2-3-8-20(19)24-16-18-6-4-5-12-23-18/h2-8,12,24H,9-11,13-17H2,1H3
• InChIKey: ODWIKKNPQUDBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-N-(pyridin-2-ylmethyl)aniline
• IUPAC传统名: 2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-N-(pyridin-2-ylmethyl)aniline
• 别名: 2-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 16.0919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91392183
• LogD (pH = 7.4): 0.59853864
• Log P: 2.3741639
• 摩尔折射率: 109.9927 cm^3
• 极化性: 41.48322 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.26
• LOG S: -1.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4