N-[(8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 395897
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n2c(cc1CN1CCC3(OC(CNC(=O)C)CC3)CC1)CNCC2
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H29N5O2/c1-14(24)20-12-17-2-3-18(25-17)4-7-22(8-5-18)13-15-10-16-11-19-6-9-23(16)21-15/h10,17,19H,2-9,11-13H2,1H3,(H,20,24)
• InChIKey: OVOUZIRNDMFXQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.316041
• LogD (pH = 7.4): -1.9197562
• Log P: -0.89681834
• 摩尔折射率: 107.1083 cm^3
• 极化性: 37.452835 Å^3
• 极化表面积: 71.42 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: 2
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4