9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 409530
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: N1(C(=O)c2[nH]nnc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C15H24N6O3/c1-19-6-7-21(14(24)12-10-16-18-17-12)11-15(19)3-2-13(23)20(5-4-15)8-9-22/h10,22H,2-9,11H2,1H3,(H,16,17,18)
• InChIKey: FGNDBKNVHIATPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(3H-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 33.209587 Å^3
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.9169297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1461115
• LogD (pH = 7.4): -3.6778364
• Log P: -3.660832
• 摩尔折射率: 88.8049 cm^3

Provided by Chembridge

• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.33