2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 863433
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cc2nonc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cc1nonc1C
• InChI: InChI=1S/C18H26N4O4/c1-13-15(20-26-19-13)11-16(23)21-8-6-18(12-21)5-2-7-22(17(18)24)14-3-9-25-10-4-14/h14H,2-12H2,1H3
• InChIKey: VVEPMZZHTPGQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7294374
• LogD (pH = 7.4): -0.7294355
• Log P: -0.72943544
• 摩尔折射率: 94.6597 cm^3
• 极化性: 35.864723 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.86
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3