8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 440506
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1nn(c3c1c(Cl)ccc3)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H22ClN5O2/c1-3-24-17(26)20-16(25)18(24)7-9-23(10-8-18)11-13-15-12(19)5-4-6-14(15)22(2)21-13/h4-6H,3,7-11H2,1-2H3,(H,20,25,26)
• InChIKey: FOIONJIQVBVKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.2065525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6512244
• LogD (pH = 7.4): 0.94016355
• Log P: 1.2419444
• 摩尔折射率: 110.3086 cm^3
• 极化性: 39.19497 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3