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

• ChemBase编号: 339446
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1[nH]c3c(n1)c(C)ccc3)CCNCC2
• InChI: InChI=1S/C17H21N5O2/c1-11-3-2-4-12-14(11)20-13(19-12)5-10-22-15(23)17(21-16(22)24)6-8-18-9-7-17/h2-4,18H,5-10H2,1H3,(H,19,20)(H,21,24)
• InChIKey: QQZWLJDSDYQCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.556914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1208005
• LogD (pH = 7.4): -2.050367
• Log P: 0.31184754
• 摩尔折射率: 88.7297 cm^3
• 极化性: 35.466686 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3