2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 712427
• 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)CCN(C(=O)Cc1ccc(cc1)O)CC2)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c24-18-5-3-16(4-6-18)13-20(26)22-11-9-21(10-12-22)8-7-19(25)23(15-21)14-17-1-2-17/h3-6,17,24H,1-2,7-15H2
• InChIKey: ZOMBBJTYSOJCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6129149
• LogD (pH = 7.4): 1.6095219
• Log P: 1.6129589
• 摩尔折射率: 100.0662 cm^3
• 极化性: 38.78807 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: 1.8
• LOG S: -2.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4