8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 777700
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c1-16-10-18(13-27-16)20(26)23-9-3-6-21(14-23)7-5-19(25)24(15-21)12-17-4-2-8-22-11-17/h2,4,8,10-11,13H,3,5-7,9,12,14-15H2,1H3
• InChIKey: VNEXYQVPTKSNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-3-thienyl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-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): 2.172518
• LogD (pH = 7.4): 2.2437828
• Log P: 2.2447925
• 摩尔折射率: 106.5557 cm^3
• 极化性: 40.458412 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: 1.5
• LOG S: -1.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3