2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 536257
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H21N5O3/c23-9-8-21-6-1-4-17(16(21)25)5-7-22(11-17)15(24)12-2-3-13-14(10-12)19-20-18-13/h2-3,10,23H,1,4-9,11H2,(H,18,19,20)
• InChIKey: KMBMRIHWAFXNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.206784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13975118
• LogD (pH = 7.4): -0.2002349
• Log P: -0.13891837
• 摩尔折射率: 91.8351 cm^3
• 极化性: 35.421577 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.54
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3