N-(4-carbamoyl-3-chlorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 658588
• 分子式: C18H26ClN5O2
• 平均质量: 379.88434
• 单一同位素质量: 379.17750278
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)Nc1ccc(c(c1)Cl)C(=O)N)C
• InChI: InChI=1S/C18H26ClN5O2/c1-22-9-10-23(2)18(12-22)5-7-24(8-6-18)17(26)21-13-3-4-14(16(20)25)15(19)11-13/h3-4,11H,5-10,12H2,1-2H3,(H2,20,25)(H,21,26)
• InChIKey: IWJVIBAYQOTXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-3-chlorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(4-carbamoyl-3-chlorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[4-(aminocarbonyl)-3-chlorophenyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6123474
• LogD (pH = 7.4): -1.0027407
• Log P: 0.5771422
• 摩尔折射率: 104.6651 cm^3
• 极化性: 39.263783 Å^3
• 极化表面积: 81.91 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: 2
• Log P: 0.5
• LOG S: -2.4
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2