7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 401842
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: C12(C(=O)NC(=O)C1)CN(C1CCN(c3cc(c(cc3)C)Cl)CC1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-2-3-15(10-16(13)20)22-7-4-14(5-8-22)23-9-6-19(12-23)11-17(24)21-18(19)25/h2-3,10,14H,4-9,11-12H2,1H3,(H,21,24,25)
• InChIKey: UXJAQCLHJQRXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.618007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3786333
• LogD (pH = 7.4): -0.61296123
• Log P: 1.3252256
• 摩尔折射率: 98.9224 cm^3
• 极化性: 37.835365 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2