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

• ChemBase编号: 767634
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1cnn(c1)CC)CC)CCN(CC2)C
• InChI: InChI=1S/C21H37N5O/c1-5-10-25-17-21(8-11-23(4)12-9-21)13-19(25)20(27)24(6-2)15-18-14-22-26(7-3)16-18/h14,16,19H,5-13,15,17H2,1-4H3
• InChIKey: MSECSYBOMSMKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.891444
• LogD (pH = 7.4): -2.317063
• Log P: 1.6576729
• 摩尔折射率: 122.655 cm^3
• 极化性: 43.004887 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7