N-(3-hydroxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-4-oxobutanamide

• ChemBase编号: 588830
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C19H27N3O3/c1-21-10-7-19(14-21)8-11-22(12-9-19)18(25)6-5-17(24)20-15-3-2-4-16(23)13-15/h2-4,13,23H,5-12,14H2,1H3,(H,20,24)
• InChIKey: AONSXDUKTHDKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-4-oxobutanamide
• IUPAC传统名: N-(3-hydroxyphenyl)-4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-4-oxobutanamide
• 别名: N-(3-hydroxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.036088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6021013
• LogD (pH = 7.4): -1.2706909
• Log P: 4.1386363E-4
• 摩尔折射率: 98.3464 cm^3
• 极化性: 37.35384 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4