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

• ChemBase编号: 775745
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C(C(=O)NCCCn2nccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCCn1cccn1)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-3-10-23-16-19(6-13-22(2)14-7-19)15-17(23)18(25)20-8-4-11-24-12-5-9-21-24/h5,9,12,17H,3-4,6-8,10-11,13-16H2,1-2H3,(H,20,25)
• InChIKey: NFVXVNCJHFOUFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6663885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.645529
• LogD (pH = 7.4): -3.047079
• Log P: 0.85758835
• 摩尔折射率: 112.6029 cm^3
• 极化性: 39.404804 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7