3-(2-phenylethyl)-8-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 741843
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1ncnc1)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H23N5O3/c25-17(12-24-15-20-14-21-24)22-10-7-19(8-11-22)13-23(18(26)27-19)9-6-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2
• InChIKey: PLKLLEBZVJGDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-8-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenylethyl)-8-[2-(1,2,4-triazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenylethyl)-8-(1H-1,2,4-triazol-1-ylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4711441
• LogD (pH = 7.4): 0.47134617
• Log P: 0.47134876
• 摩尔折射率: 110.4698 cm^3
• 极化性: 37.802284 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5