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

• ChemBase编号: 314205
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nonc1C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2nonc2C)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-16(20-25-19-14)12-22-9-6-18(7-10-22)5-3-17(24)23(13-18)15-4-8-21(2)11-15/h15H,3-13H2,1-2H3
• InChIKey: ZDSGOLSEZSKTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-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): -4.8472996
• LogD (pH = 7.4): -1.5391864
• Log P: -0.43228036
• 摩尔折射率: 96.7884 cm^3
• 极化性: 36.9237 Å^3
• 极化表面积: 65.71 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: 0.14
• LOG S: -3.16
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3