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

• ChemBase编号: 651163
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nn3c(c1)CNCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H23N5O2/c1-18-11-15(22-14(18)21)2-5-19(6-3-15)10-12-8-13-9-16-4-7-20(13)17-12/h8,16H,2-7,9-11H2,1H3
• InChIKey: FJKMDLFKNHUFDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9324524
• LogD (pH = 7.4): -1.1701564
• Log P: -0.64396507
• 摩尔折射率: 93.4049 cm^3
• 极化性: 31.943817 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -0.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2