2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 646679
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H23N5O2S/c20-17(26)15-12-27-18(22-15)23-8-5-19(6-9-23)4-3-16(25)24(13-19)11-14-2-1-7-21-10-14/h1-2,7,10,12H,3-6,8-9,11,13H2,(H2,20,26)
• InChIKey: VYNDEFXFMRRLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9798915
• LogD (pH = 7.4): 1.0511575
• Log P: 1.052167
• 摩尔折射率: 103.4925 cm^3
• 极化性: 38.999676 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.32
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4