2,6-dimethyl-4-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl acetate

• ChemBase编号: 776626
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(cc(cc1C)CN1CCC2(CC(=O)NC2)CC1)C)OC(=O)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-13-8-16(9-14(2)18(13)24-15(3)22)11-21-6-4-19(5-7-21)10-17(23)20-12-19/h8-9H,4-7,10-12H2,1-3H3,(H,20,23)
• InChIKey: BANRFQGGVWMOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]phenyl acetate

理论计算性质

JChem

• Acid pKa: 14.337997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3297853
• LogD (pH = 7.4): 0.3413298
• Log P: 1.7650449
• 摩尔折射率: 93.4799 cm^3
• 极化性: 36.13465 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4