8-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 856731
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4OS/c21-15-9-16(11-17-15)4-7-20(8-5-16)10-12-1-2-14(22-12)13-3-6-18-19-13/h1-3,6H,4-5,7-11H2,(H,17,21)(H,18,19)
• InChIKey: SCQNLNWSYAETHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.130775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.297535
• LogD (pH = 7.4): -0.7129599
• Log P: 0.6217236
• 摩尔折射率: 87.6402 cm^3
• 极化性: 34.588505 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3