2-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 756386
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12c(cc(n1)CN1CC3(C(=O)N(CCC3)C)CC1)CN(Cc1cocc1)CC2
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1nn2c(c1)CN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H29N5O2/c1-23-6-2-4-21(20(23)27)5-7-25(16-21)13-18-11-19-14-24(8-9-26(19)22-18)12-17-3-10-28-15-17/h3,10-11,15H,2,4-9,12-14,16H2,1H3
• InChIKey: RBDKNVHICDCFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(furan-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(3-furylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9976315
• LogD (pH = 7.4): 0.09982247
• Log P: 0.9304752
• 摩尔折射率: 119.172 cm^3
• 极化性: 41.369938 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.32
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4