N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 537522
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1c(C)n[nH]c1C)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-5-8-24-13-19(6-9-23(4)10-7-19)11-17(24)18(25)20-12-16-14(2)21-22-15(16)3/h17H,5-13H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: KHXSHTLYNPYDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.907507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4761586
• LogD (pH = 7.4): -2.8381727
• Log P: 0.9276363
• 摩尔折射率: 102.7863 cm^3
• 极化性: 39.242264 Å^3
• 极化表面积: 64.26 Å^2