8-[2-(diethylamino)acetyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 687297
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(CC)CC)CCC2)Cc1cnccc1
• Canonical SMILES: CCN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-23(4-2)15-20(27)24-12-6-9-21(16-24)10-8-19(26)25(17-21)14-18-7-5-11-22-13-18/h5,7,11,13H,3-4,6,8-10,12,14-17H2,1-2H3
• InChIKey: UPMKLUIEHUNIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(diethylamino)acetyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(diethylamino)acetyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N,N-diethylglycyl)-2-(3-pyridinylmethyl)-2,8-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): -2.0140243
• LogD (pH = 7.4): -0.17417559
• Log P: 0.5694297
• 摩尔折射率: 106.6493 cm^3
• 极化性: 41.377247 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.69
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6