4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase编号: 424147
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C20H30N4O3/c1-22-10-8-20(9-11-22)15-24(13-12-23(20)2)19(27)7-6-18(26)21-16-4-3-5-17(25)14-16/h3-5,14,25H,6-13,15H2,1-2H3,(H,21,26)
• InChIKey: OUZHDFIBACROJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC传统名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide
• 别名: 4-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-(3-hydroxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.434047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7797744
• LogD (pH = 7.4): -1.4524214
• Log P: -0.31636697
• 摩尔折射率: 106.8016 cm^3
• 极化性: 40.721203 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4