1-{2,7-diazaspiro[4.5]decan-7-yl}-2-methyl-2-[(4-methylphenyl)amino]propan-1-one

• ChemBase编号: 606938
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)C(Nc2ccc(cc2)C)(C)C)CC2(CNCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N1CCCC2(C1)CNCC2)(C)C
• InChI: InChI=1S/C19H29N3O/c1-15-5-7-16(8-6-15)21-18(2,3)17(23)22-12-4-9-19(14-22)10-11-20-13-19/h5-8,20-21H,4,9-14H2,1-3H3
• InChIKey: QUIHLAYGOGBOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.517052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99653316
• LogD (pH = 7.4): -0.84899265
• Log P: 2.2441027
• 摩尔折射率: 95.6873 cm^3
• 极化性: 36.615532 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3