1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one

• ChemBase编号: 477693
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)C(Nc2ccc(cc2)OC)(C)C)CC2(CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCC2(C1)CCCNC2)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-18(2,21-15-5-7-16(24-3)8-6-15)17(23)22-12-10-19(14-22)9-4-11-20-13-19/h5-8,20-21H,4,9-14H2,1-3H3
• InChIKey: VRHIZTYJBTYSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one
• 别名: N-[2-(2,7-diazaspiro[4.5]dec-2-yl)-1,1-dimethyl-2-oxoethyl]-4-methoxyaniline

理论计算性质

JChem

• Acid pKa: 17.175276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6544619
• LogD (pH = 7.4): -1.0366
• Log P: 1.57301
• 摩尔折射率: 97.1093 cm^3
• 极化性: 37.36053 Å^3
• 极化表面积: 53.6 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: 1.85
• LOG S: -3.2
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4