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

• ChemBase编号: 784406
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)C1CC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26N2O3/c23-17-3-1-2-15(12-17)13-19(25)21-10-8-20(9-11-21)7-6-18(24)22(14-20)16-4-5-16/h1-3,12,16,23H,4-11,13-14H2
• InChIKey: ZGIMLSARLRLEGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2978961
• LogD (pH = 7.4): 1.2940091
• Log P: 1.2979462
• 摩尔折射率: 95.3354 cm^3
• 极化性: 36.949093 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3