1-ethyl-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 552756
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1nn3c(c1)CNCCC3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N6O2/c1-2-22-16(25)19-15(24)17(22)4-8-21(9-5-17)12-13-10-14-11-18-6-3-7-23(14)20-13/h10,18H,2-9,11-12H2,1H3,(H,19,24,25)
• InChIKey: NKJUCDKWMHZHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.461542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.620117
• LogD (pH = 7.4): -2.4936795
• Log P: -1.1631606
• 摩尔折射率: 105.198 cm^3
• 极化性: 36.150116 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.34
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3