2-cyclopropyl-9-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 337763
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(c1ccc(cc1)OC)O)CC2)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)O
• InChI: InChI=1S/C21H28N2O4/c1-27-17-6-2-15(3-7-17)19(25)20(26)22-12-10-21(11-13-22)9-8-18(24)23(14-21)16-4-5-16/h2-3,6-7,16,19,25H,4-5,8-14H2,1H3
• InChIKey: CPKJFIWRGUCLKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72868145
• LogD (pH = 7.4): 0.728678
• Log P: 0.7286818
• 摩尔折射率: 101.1559 cm^3
• 极化性: 39.49116 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4