9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 760673
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClN3O3/c17-12-9-11(1-2-13(12)21)10-14(22)20-7-3-16(4-8-20)15(23)18-5-6-19-16/h1-2,9,19,21H,3-8,10H2,(H,18,23)
• InChIKey: VNIIHKDOJCYQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3-chloro-4-hydroxyphenyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 8.006226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5404823
• LogD (pH = 7.4): -0.1681193
• Log P: -0.24239817
• 摩尔折射率: 86.7976 cm^3
• 极化性: 33.77674 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.36
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2