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

• ChemBase编号: 407267
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nnc(o1)CC)CC2)C1CCCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-16-20-21-17(25-16)13-22-11-9-19(10-12-22)8-7-18(24)23(14-19)15-5-3-4-6-15/h15H,2-14H2,1H3
• InChIKey: QWYDLVUWWPOTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-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): -0.6052401
• LogD (pH = 7.4): 0.8443697
• Log P: 1.0320946
• 摩尔折射率: 97.4962 cm^3
• 极化性: 37.226864 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: 2.24
• LOG S: -3.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4