8-methyl-2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 423279
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(ncc1CNC(=O)C1N(CC3(C1)CCN(CC3)C)CCC)cccn2
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cnn3c1nccc3)CCN(CC2)C
• InChI: InChI=1S/C20H30N6O/c1-3-8-25-15-20(5-10-24(2)11-6-20)12-17(25)19(27)22-13-16-14-23-26-9-4-7-21-18(16)26/h4,7,9,14,17H,3,5-6,8,10-13,15H2,1-2H3,(H,22,27)
• InChIKey: WLCMENNFGNFSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4231777
• LogD (pH = 7.4): -2.784664
• Log P: 0.9722476
• 摩尔折射率: 117.0733 cm^3
• 极化性: 40.96954 Å^3
• 极化表面积: 65.77 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5