2-(cyclopropylmethyl)-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 563691
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nonc1C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O2/c1-13-15(19-23-18-13)11-20-8-6-17(7-9-20)5-4-16(22)21(12-17)10-14-2-3-14/h14H,2-12H2,1H3
• InChIKey: JWVRDXZVZWEDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): -1.3976359
• LogD (pH = 7.4): 0.13634409
• Log P: 0.38145053
• 摩尔折射率: 88.1447 cm^3
• 极化性: 33.55895 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: 0.84
• LOG S: -2.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4