3-methyl-7-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 486959
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C16H18N4O3S/c1-18-9-16(23-15(18)22)5-6-20(10-16)14(21)12-8-11(17-19(12)2)13-4-3-7-24-13/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: WHVHDGKEWZILNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9945957
• LogD (pH = 7.4): 0.99459875
• Log P: 0.9945988
• 摩尔折射率: 99.7659 cm^3
• 极化性: 34.743656 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2