2-(3-methoxypropyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 651415
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ncon2)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-22-10-2-7-20-12-16(4-3-15(20)21)5-8-19(9-6-16)11-14-17-13-23-18-14/h13H,2-12H2,1H3
• InChIKey: LFNRBXLCOOEWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79091585
• LogD (pH = 7.4): 0.053545773
• Log P: 0.08810068
• 摩尔折射率: 87.7985 cm^3
• 极化性: 33.23809 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.02
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6