2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731697
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1c(O)cccc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1ccccc1O
• InChI: InChI=1S/C21H28N2O3/c24-18-5-2-1-4-17(18)12-20(26)22-11-3-9-21(14-22)10-8-19(25)23(15-21)13-16-6-7-16/h1-2,4-5,16,24H,3,6-15H2
• InChIKey: XTCKVOLVLIZCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7687951
• LogD (pH = 7.4): 1.7632915
• Log P: 1.7688664
• 摩尔折射率: 99.9122 cm^3
• 极化性: 38.78827 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4