2-[4-methoxy-3-(methoxymethyl)benzoyl]-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 493268
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)COC)CC2(CC1)CCN(CC2)C
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)N1CCC2(C1)CCN(CC2)C
• InChI: InChI=1S/C19H28N2O3/c1-20-9-6-19(7-10-20)8-11-21(14-19)18(22)15-4-5-17(24-3)16(12-15)13-23-2/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: LOWXDWOQUZWZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(methoxymethyl)benzoyl]-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[4-methoxy-3-(methoxymethyl)benzoyl]-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[4-methoxy-3-(methoxymethyl)benzoyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8979875
• LogD (pH = 7.4): -0.39429358
• Log P: 1.3812186
• 摩尔折射率: 95.8957 cm^3
• 极化性: 36.68921 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.09
• LOG S: -2.55
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4