4-[4-(hydroxymethyl)benzoyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 738837
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C21H31N3O4/c1-22-11-12-24(20(27)18-5-3-17(15-25)4-6-18)16-21(22)8-7-19(26)23(10-9-21)13-14-28-2/h3-6,25H,7-16H2,1-2H3
• InChIKey: ADCBNUREMMNEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)benzoyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[4-(hydroxymethyl)benzoyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(hydroxymethyl)benzoyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.891252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2783873
• LogD (pH = 7.4): -0.59985805
• Log P: -0.1799301
• 摩尔折射率: 108.4501 cm^3
• 极化性: 41.544155 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.95
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5