8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 357166
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(noc1C1CC1)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2noc(n2)C2CC2)CCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-21(2)10-11-22-12-18(8-6-15(22)24)7-3-9-23(13-18)17-19-16(25-20-17)14-4-5-14/h14H,3-13H2,1-2H3
• InChIKey: GKHQYPDYPPKZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-[2-(dimethylamino)ethyl]-2,8-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): -1.45462
• LogD (pH = 7.4): 0.30069476
• Log P: 1.4000577
• 摩尔折射率: 97.9158 cm^3
• 极化性: 36.537807 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5