3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 836002
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1nonc1C
• Canonical SMILES: O=C1N(Cc2nonc2C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C19H23N5O3/c1-14-16(22-27-21-14)13-23-17(25)19(8-10-20-11-9-19)24(18(23)26)12-7-15-5-3-2-4-6-15/h2-6,20H,7-13H2,1H3
• InChIKey: VHVNGSUKKMOACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8109832
• LogD (pH = 7.4): -2.1132593
• Log P: 0.40833178
• 摩尔折射率: 99.4558 cm^3
• 极化性: 37.744587 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5