9-(2-hydroxyethyl)-1-methyl-4-[2-(2H-1,2,3-triazol-2-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 723349
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1(CC(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)nccn1
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1nccn1
• InChI: InChI=1S/C16H26N6O3/c1-19-8-9-21(15(25)12-22-17-5-6-18-22)13-16(19)3-2-14(24)20(7-4-16)10-11-23/h5-6,23H,2-4,7-13H2,1H3
• InChIKey: IEUZBSVBXMCVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6442037
• LogD (pH = 7.4): -2.9450216
• Log P: -2.4831464
• 摩尔折射率: 103.5434 cm^3
• 极化性: 35.223194 Å^3
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.23
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4