N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 713886
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C(C)C)C1NCC2(C1)CCNCC2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)C1NCC2(C1)CCNCC2)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-4-22-11-15(10-21-22)12-23(14(2)3)17(24)16-9-18(13-20-16)5-7-19-8-6-18/h10-11,14,16,19-20H,4-9,12-13H2,1-3H3
• InChIKey: YEPFYJQEGRMBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.014347
• LogD (pH = 7.4): -4.751324
• Log P: 0.42882165
• 摩尔折射率: 107.2118 cm^3
• 极化性: 37.47888 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5