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

• ChemBase编号: 338123
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(C(=O)NCCn2nccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCn1cccn1)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O/c1-3-9-22-15-18(5-11-21(2)12-6-18)14-16(22)17(24)19-8-13-23-10-4-7-20-23/h4,7,10,16H,3,5-6,8-9,11-15H2,1-2H3,(H,19,24)
• InChIKey: XZIDKONVKCKAFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6522818
• LogD (pH = 7.4): -3.0315537
• Log P: 0.79762864
• 摩尔折射率: 107.7375 cm^3
• 极化性: 37.562965 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6