2-(4-chlorophenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-hydroxyethan-1-one

• ChemBase编号: 690731
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)C(c2ccc(cc2)Cl)O)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C18H26ClN3O2/c1-20-9-7-18(8-10-20)13-22(12-11-21(18)2)17(24)16(23)14-3-5-15(19)6-4-14/h3-6,16,23H,7-13H2,1-2H3
• InChIKey: QLIIJYXZKBGDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-hydroxyethanone
• 别名: 1-(4-chlorophenyl)-2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.4108515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8489432
• LogD (pH = 7.4): -0.6561047
• Log P: 0.9379843
• 摩尔折射率: 96.515 cm^3
• 极化性: 37.712536 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.26
• LOG S: -3.7
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2