9-(5-methylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 783945
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)cc(sc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C21H25N3O2S/c1-16-12-18(14-27-16)20(26)23-10-6-21(7-11-23)5-2-19(25)24(15-21)13-17-3-8-22-9-4-17/h3-4,8-9,12,14H,2,5-7,10-11,13,15H2,1H3
• InChIKey: BTFGVXFKWFZHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-3-thienyl)carbonyl]-2-(pyridin-4-ylmethyl)-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): 1.9792811
• LogD (pH = 7.4): 2.0872655
• Log P: 2.088885
• 摩尔折射率: 106.7097 cm^3
• 极化性: 40.458157 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: 1.37
• LOG S: -1.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3