2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline

• ChemBase编号: 367520
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C19H27N3O/c1-3-11-20-17-8-5-4-7-16(17)18(23)22-12-6-9-19(15-22)10-13-21(2)14-19/h3-5,7-8,20H,1,6,9-15H2,2H3
• InChIKey: NEUUOFZMOZLOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline
• IUPAC传统名: 2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline
• 别名: N-allyl-2-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]aniline

理论计算性质

JChem

• Acid pKa: 17.931898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5330744
• LogD (pH = 7.4): 1.0563412
• Log P: 2.6730485
• 摩尔折射率: 97.0679 cm^3
• 极化性: 36.23409 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4