2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 712869
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cnccc4)CCC3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1sccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2S/c20-15-4-10-26-16(15)17(24)23-9-6-19(13-23)5-2-8-22(18(19)25)12-14-3-1-7-21-11-14/h1,3-4,7,10-11H,2,5-6,8-9,12-13H2
• InChIKey: JCPPAAPJJPPJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-chloro-2-thienyl)carbonyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1745994
• LogD (pH = 7.4): 2.2458644
• Log P: 2.246874
• 摩尔折射率: 101.6931 cm^3
• 极化性: 38.80567 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3