2-[2-(pyridin-3-yl)ethyl]-9-[2-(thiophen-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 500609
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1sccc1)CC2)CCc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C22H27N3O2S/c26-20-5-7-22(17-25(20)11-6-18-3-1-10-23-16-18)8-12-24(13-9-22)21(27)15-19-4-2-14-28-19/h1-4,10,14,16H,5-9,11-13,15,17H2
• InChIKey: AJRBHERKNAVUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)ethyl]-9-[2-(thiophen-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-3-yl)ethyl]-9-[2-(thiophen-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-3-ylethyl)-9-(2-thienylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7534095
• LogD (pH = 7.4): 1.8429849
• Log P: 1.8442903
• 摩尔折射率: 110.2439 cm^3
• 极化性: 42.578922 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5