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

• ChemBase编号: 716651
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C(C(=O)N(CCn2nccc2)CC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)CCn1cccn1
• InChI: InChI=1S/C17H29N5O/c1-3-21(11-12-22-10-4-7-19-22)16(23)15-13-17(14-20(15)2)5-8-18-9-6-17/h4,7,10,15,18H,3,5-6,8-9,11-14H2,1-2H3
• InChIKey: RFHFUKFLDQVCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.9715624
• LogD (pH = 7.4): -3.7407992
• Log P: 0.11573437
• 摩尔折射率: 102.8155 cm^3
• 极化性: 35.721664 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.12
• LOG S: -2.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5