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

• ChemBase编号: 450635
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1nocn1
• InChI: InChI=1S/C16H24N4O2/c21-15-3-4-16(11-20(15)9-13-1-2-13)5-7-19(8-6-16)10-14-17-12-22-18-14/h12-13H,1-11H2
• InChIKey: DGTMBQKLDPGVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.008553749
• LogD (pH = 7.4): 0.8530156
• Log P: 0.8875705
• 摩尔折射率: 83.8316 cm^3
• 极化性: 31.796925 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4