N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 341952
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(nc(c1)CNC(=O)C1NCC3(C1)CCNCC3)cccc2C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C18H25N5O/c1-13-3-2-4-16-22-14(11-23(13)16)10-20-17(24)15-9-18(12-21-15)5-7-19-8-6-18/h2-4,11,15,19,21H,5-10,12H2,1H3,(H,20,24)
• InChIKey: FTHCGOYLQNQRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815039
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.293231
• LogD (pH = 7.4): -5.4520216
• Log P: -0.28556857
• 摩尔折射率: 94.0016 cm^3
• 极化性: 36.265995 Å^3
• 极化表面积: 70.46 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.96
• 极化表面积: 70.46 Å^2
• 可自由旋转的化学键: 3