1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3,4-dimethylphenyl)propan-1-one

• ChemBase编号: 315536
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)CC2(CC1)CNCCC2
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N2O/c1-15-4-5-17(12-16(15)2)6-7-18(22)21-11-9-19(14-21)8-3-10-20-13-19/h4-5,12,20H,3,6-11,13-14H2,1-2H3
• InChIKey: MAQMVVSFLDPEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3,4-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3,4-dimethylphenyl)propan-1-one
• 别名: 2-[3-(3,4-dimethylphenyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.33681506
• LogD (pH = 7.4): 0.27797845
• Log P: 2.8875494
• 摩尔折射率: 91.1515 cm^3
• 极化性: 35.405582 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.4
• LOG S: -4.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3