8-{[5-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 751227
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n12c(cc(n1)CN1CCC3(OC(=O)NC3)CC1)CN(Cc1sccc1)CC2
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CC2)Cc1cccs1
• InChI: InChI=1S/C19H25N5O2S/c25-18-20-14-19(26-18)3-5-22(6-4-19)11-15-10-16-12-23(7-8-24(16)21-15)13-17-2-1-9-27-17/h1-2,9-10H,3-8,11-14H2,(H,20,25)
• InChIKey: IIRLJYZTWUGTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[5-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[5-(2-thienylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.641567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.097069
• LogD (pH = 7.4): 0.96366155
• Log P: 1.1527612
• 摩尔折射率: 115.3054 cm^3
• 极化性: 40.192863 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 0.72
• LOG S: -1.63
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4